Chemical identity

[(1R)-2-[2-(4-aminophenyl)ethylamino]-1-phenylethyl] 2-(2-amino-1,3-thiazol-4-yl)acetate

CAS 1684452-85-4 · C21H24N4O2S

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-20403
PubChem CID117986484
Name[(1R)-2-[2-(4-aminophenyl)ethylamino]-1-phenylethyl] 2-(2-amino-1,3-thiazol-4-yl)acetate
CAS RN1684452-85-4
Molecular formulaC21H24N4O2S
Molecular weight396.51 g/mol
IUPAC name(R)-2-((4-aminophenethyl)amino)-1-phenylethyl 2-(2-aminothiazol-4-yl)acetate
InChIKeyBGWDEAWXRWZTJQ-IBGZPJMESA-N

02Structure identifiers

2D structurePubChem CID 117986484
2D structure: [(1R)-2-[2-(4-aminophenyl)ethylamino]-1-phenylethyl] 2-(2-amino-1,3-thiazol-4-yl)acetate, CAS 1684452-85-4
Structure of [(1R)-2-[2-(4-aminophenyl)ethylamino]-1-phenylethyl] 2-(2-amino-1,3-thiazol-4-yl)acetate (CAS 1684452-85-4). LazyChem record. Source identity: PubChem CID 117986484. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC21H24N4O2S
InChIKeyBGWDEAWXRWZTJQ-IBGZPJMESA-N
Ring count3
Defined stereocentres1
Unassigned stereocentres0
SMILESC1=CC=C(C=C1)[C@H](CNCCC2=CC=C(C=C2)N)OC(=O)CC3=CSC(=N3)N
InChIInChI=1S/C21H24N4O2S/c22-17-8-6-15(7-9-17)10-11-24-13-19(16-4-2-1-3-5-16)27-20(26)12-18-14-28-21(23)25-18/h1-9,14,19,24H,10-13,22H2,(H2,23,25)/t19-/m0/s1

03Stereochemistry

The published structure contains 1 defined and 0 unassigned tetrahedral stereocentre. The exact wedge-and-dash depiction is shown above.

Defined stereocentres12D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 2Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04Possible N-nitroso structures

A record-level structural review indicates a possible N-nitroso candidate. This is not a confirmed impurity, formation prediction or analytical finding.

Possible structure candidateUnconfirmed identity
Possible N-nitroso structural candidate related to [(1R)-2-[2-(4-aminophenyl)ethylamino]-1-phenylethyl] 2-(2-amino-1,3-thiazol-4-yl)acetate, CAS 1684452-85-4
No CAS number, formation claim or analytical confirmation is assigned.

A structural result alone does not establish that a nitrosamine forms. A process-specific and analytical assessment is required.

05India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESCAS 1684452-85-4 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 1684452-85-4 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Names and relationships

Associated parent compound

Mirabegron

View API and impurity family

Other names

  • Mirabegron Impurity 11

Related records from the same parent family

07Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

08Sources