4-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide

C12H12ClN3O3 — CID 168867213

IUPAC4-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide
SMILESCc1cc([C@](C)(O)c2conc2C(N)=O)cnc1Cl
InChIInChI=1S/C12H12ClN3O3/c1-6-3-7(4-15-10(6)13)12(2,18)8-5-19-16-9(8)11(14)17/h3-5,18H,1-2H3,(H2,14,17)/t12-/m0/s1
InChIKeyDMLFEKBQPQUJCY-LBPRGKRZSA-N
MW281.70 g/mol
LogP1.39
Rot. Bonds3

About 4-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide

4-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide (PubChem CID 168867213) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 4-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide
PubChem CID168867213
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name4-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide
SMILESCc1cc([C@](C)(O)c2conc2C(N)=O)cnc1Cl
InChIInChI=1S/C12H12ClN3O3/c1-6-3-7(4-15-10(6)13)12(2,18)8-5-19-16-9(8)11(14)17/h3-5,18H,1-2H3,(H2,14,17)/t12-/m0/s1
InChIKeyDMLFEKBQPQUJCY-LBPRGKRZSA-N
XLogP1.39
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(5-Chloro-3-fluoro-2-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methanol
CID 146272871
4-(3,5-Difluoro-2-pyridinyl)-1,2-oxazole-3-carboxamide
CID 176071557
5-(6-Chloro-pyridin-3-yl)-3-methyl-isoxazole-4-carboxylic acid
CID 58539514
[3-(2,4-Dichloro-3-pyridinyl)-5-(1-methylethyl)-4-isoxazolyl]methanol
CID 59321562
[5-(4-Chlorophenyl)-3-pentyl-1,2-oxazol-4-yl]-pyridin-3-ylmethanol
CID 59674973
[3-(5-Chloro-pyridin-2-yl)-5-methyl-isoxazol-4-yl]-methanol
CID 67157504
[3-(4-Chlorophenyl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol
CID 68738009
[5-Butyl-3-(4-chlorophenyl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol
CID 70868847
[3-(2,4-Dichloro-3-pyridinyl)-5-propyl-1,2-oxazol-4-yl]methanol
CID 87652348
(3-(6-Chloropyridin-3-yl)-5-methylisoxazol-4-yl)methanol
CID 134588377
[3-(6-Chloro-3-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]methanol
CID 134588528
(3-Methyl-1,2-oxazol-4-yl)-(5-phenyl-3-pyridinyl)methanol
CID 141297238

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 4-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide (CID 168867213) is 4-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide is Cc1cc([C@](C)(O)c2conc2C(N)=O)cnc1Cl.
What is the InChIKey of 4-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide?
The InChIKey is DMLFEKBQPQUJCY-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-6-3-7(4-15-10(6)13)12(2,18)8-5-19-16-9(8)11(14)17/h3-5,18H,1-2H3,(H2,14,17)/t12-/m0/s1.
What are the key properties of 4-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide?
4-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 281.70 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)-1-hydroxyethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 168867213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).