(5S)-N-(2-chloro-3-pyridinyl)-3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C17H16ClN3O4 — CID 40503841

IUPAC(5S)-N-(2-chloro-3-pyridinyl)-3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(OC)c(C2=NO[C@H](C(=O)Nc3cccnc3Cl)C2)c1
InChIInChI=1S/C17H16ClN3O4/c1-23-10-5-6-14(24-2)11(8-10)13-9-15(25-21-13)17(22)20-12-4-3-7-19-16(12)18/h3-8,15H,9H2,1-2H3,(H,20,22)/t15-/m0/s1
InChIKeyCINMBKBMAIXXTK-HNNXBMFYSA-N
MW361.79 g/mol
LogP2.88
Rot. Bonds5

About (5S)-N-(2-chloro-3-pyridinyl)-3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-N-(2-chloro-3-pyridinyl)-3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 40503841) has the molecular formula C17H16ClN3O4 and a molecular weight of 361.79 g/mol. Its IUPAC name is (5S)-N-(2-chloro-3-pyridinyl)-3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-(2-chloro-3-pyridinyl)-3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID40503841
Molecular FormulaC17H16ClN3O4
Molecular Weight361.79 g/mol
Exact Mass361.08
IUPAC Name(5S)-N-(2-chloro-3-pyridinyl)-3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(OC)c(C2=NO[C@H](C(=O)Nc3cccnc3Cl)C2)c1
InChIInChI=1S/C17H16ClN3O4/c1-23-10-5-6-14(24-2)11(8-10)13-9-15(25-21-13)17(22)20-12-4-3-7-19-16(12)18/h3-8,15H,9H2,1-2H3,(H,20,22)/t15-/m0/s1
InChIKeyCINMBKBMAIXXTK-HNNXBMFYSA-N
XLogP2.88
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3236235
(5R)-N-tert-butyl-3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503918
(5R)-N-(4-cyanophenyl)-3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503834
(5S)-3-(2,5-dimethoxyphenyl)-N-propyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503901
3-(2,5-dimethoxyphenyl)-N-(1-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095866
(5R)-3-(2,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503886
N-(2,3-dichlorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491456
(5S)-N-(2,4-difluorophenyl)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40638409
N-(3-chlorophenyl)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493687
[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 46257569
3-(2-methoxyphenyl)-N-pyridin-4-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493623
(5R)-N-(5-bromo-2-hydroxyphenyl)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40638390

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(2-chloro-3-pyridinyl)-3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-N-(2-chloro-3-pyridinyl)-3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 40503841) is (5S)-N-(2-chloro-3-pyridinyl)-3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-N-(2-chloro-3-pyridinyl)-3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-N-(2-chloro-3-pyridinyl)-3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is COc1ccc(OC)c(C2=NO[C@H](C(=O)Nc3cccnc3Cl)C2)c1.
What is the InChIKey of (5S)-N-(2-chloro-3-pyridinyl)-3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is CINMBKBMAIXXTK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16ClN3O4/c1-23-10-5-6-14(24-2)11(8-10)13-9-15(25-21-13)17(22)20-12-4-3-7-19-16(12)18/h3-8,15H,9H2,1-2H3,(H,20,22)/t15-/m0/s1.
What are the key properties of (5S)-N-(2-chloro-3-pyridinyl)-3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-N-(2-chloro-3-pyridinyl)-3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 361.79 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(2-chloro-3-pyridinyl)-3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 40503841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).