2D structurePubChem CID 6480466
Identité
Delamanid
Non indiqué · C25H25F3N4O6
01Identité
| Lazychem ID | LC-83982 |
|---|---|
| CAS RN | Non indiqué |
| PubChem CID | 6480466 |
| Molecular formula | C25H25F3N4O6 |
| Molecular weight | 534.5 g/mol |
| IUPAC name | (2R)-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole |
| InChIKey | XDAOLTSRNUSPPH-XMMPIXPASA-N |
02Structure et stéréochimie
2D structurePubChem CID 6480466
The parsed structure contains 5 rings, includes aromatic atoms, includes aliphatic carbon, has 1 defined stereocentre, contains at least one halogen atom, contains a nitro substructure. These statements are calculated from the published structure string.
| Defined stereocentres | 1 |
|---|---|
| Ring count | 5 |
| Secondary amines | 0 |
| Tertiary amines | 1 |
| SMILES | C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCC(CC4)OC5=CC=C(C=C5)OC(F)(F)F |
|---|---|
| InChI | Non indiqué |
03Stereochemistry
The published structure contains 1 defined and 0 unassigned tetrahedral stereocentre. The exact wedge and dash depiction is shown above.
Defined centres1Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 2Before symmetry reduction
Published same-connectivity configurations
2 recordsThese records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.
2D structurePubChem CID 6477186
![Two-dimensional chemical structure of (S)-2-Methyl-6-nitro-2-((4-(4-(4-(trifluoromethoxy)phenoxy)piperidin-1-yl)phenoxy)methyl)-2,3-dihydroimidazo[2,1-b]oxazole](/structures/pubchem/6477186-300.png)
(S)-2-Methyl-6-nitro-2-((4-(4-(4-(trifluoromethoxy)phenoxy)piperidin-1-yl)phenoxy)methyl)-2,3-dihydroimidazo[2,1-b]oxazole
CAS not listed
XDAOLTSRNUSPPH-DEOSSOPVSA-N
1 defined, 0 unassigned centres
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.
04Statut en Inde
Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.
05Noms et relations
API et médicament parent
Non indiqué
Noms et relations
06Sources
- S01PubChem CID 6480466
Structure and machine-readable chemical identifiers.