Chemical identity

2-(2-acetamido-1,3-thiazol-4-yl)-N-[4-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}ethyl) phenyl] acetamide

CAS not listed · C23H26N4O3S

01Identity

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

Lazychem IDLC-31265
PubChem CID18319845
Name2-(2-acetamido-1,3-thiazol-4-yl)-N-[4-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}ethyl) phenyl] acetamide
CAS RNNot listed
Molecular formulaC23H26N4O3S
Molecular weight438.54 g/mol
IUPAC name2-(2-acetamido-1, 3-thiazol-4-yl)-N-[4-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}ethyl) phenyl] acetamide
InChIKeyFYZDRLCAJBCBLN-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 18319845
2D structure: 2-(2-acetamido-1,3-thiazol-4-yl)-N-[4-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}ethyl) phenyl] acetamide
Structure of 2-(2-acetamido-1,3-thiazol-4-yl)-N-[4-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}ethyl) phenyl] acetamide. LazyChem record. Source identity: PubChem CID 18319845. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC23H26N4O3S
InChIKeyFYZDRLCAJBCBLN-UHFFFAOYSA-N
Ring count3
Defined stereocentres0
Unassigned stereocentres1
SMILESCC(=O)Nc3nc(CC(=O)Nc2ccc(CCNCC(O)c1ccccc1)cc2)cs3
InChIInChI=1S/C23H26N4O3S/c1-16(28)25-23-27-20(15-31-23)13-22(30)26-19-9-7-17(8-10-19)11-12-24-14-21(29)18-5-3-2-4-6-18/h2-10,15,21,24,29H,11-14H2,1H3,(H,26,30)(H,25,27,28)

03Stereochemistry

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

Defined stereocentres02D structure
Unassigned stereocentres12D structure
Assignment statusUnassignedExact 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 2-(2-acetamido-1,3-thiazol-4-yl)-N-[4-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}ethyl) phenyl] acetamide
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 ENTRIESNo CAS number is available for an exact comparison. Generic and analogue entries were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESNo CAS number is available for an exact comparison. Generic and analogue entries were not evaluated.

06Names and relationships

Associated parent compound

Mirabegron

View API and impurity family

Other names

No synonyms are listed.

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