(5S)-N-[4-[chloro(phenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide

C22H18ClN3O2 — CID 69194040

IUPAC(5S)-N-[4-[chloro(phenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(C(Cl)c2ccccc2)cc1)[C@@H]1CC(c2cccnc2)=NO1
InChIInChI=1S/C22H18ClN3O2/c23-21(15-5-2-1-3-6-15)16-8-10-18(11-9-16)25-22(27)20-13-19(26-28-20)17-7-4-12-24-14-17/h1-12,14,20-21H,13H2,(H,25,27)/t20-,21?/m0/s1
InChIKeyOJRFZOXIIYGTPG-BGERDNNASA-N
MW391.86 g/mol
LogP4.54
Rot. Bonds5

About (5S)-N-[4-[chloro(phenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-N-[4-[chloro(phenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 69194040) has the molecular formula C22H18ClN3O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is (5S)-N-[4-[chloro(phenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[4-[chloro(phenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID69194040
Molecular FormulaC22H18ClN3O2
Molecular Weight391.86 g/mol
Exact Mass391.11
IUPAC Name(5S)-N-[4-[chloro(phenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(C(Cl)c2ccccc2)cc1)[C@@H]1CC(c2cccnc2)=NO1
InChIInChI=1S/C22H18ClN3O2/c23-21(15-5-2-1-3-6-15)16-8-10-18(11-9-16)25-22(27)20-13-19(26-28-20)17-7-4-12-24-14-17/h1-12,14,20-21H,13H2,(H,25,27)/t20-,21?/m0/s1
InChIKeyOJRFZOXIIYGTPG-BGERDNNASA-N
XLogP4.54
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-2-[4-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]acetyl chloride
CID 86590906
N-(4-benzylphenyl)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 18510700
N-[4-[hydroxy(diphenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 18510682
(5S)-N-[4-[[(Z)-4-methylpentan-2-ylideneamino]oxy-phenylmethyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 87729596
1-phenyl-3-[[(5R)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]urea
CID 1481517
(5S)-N-[4-[(2-chlorophenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 69194046
N-[4-(1-cyano-3-hydroxy-1-phenylpropyl)phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 18510768
(5R)-3-(3,4-dichlorophenyl)-N-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7085447
methane;N-methyl-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 158928882
N-[4-(2-amino-1-morpholin-4-yl-2-oxo-1-phenylethyl)phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrate
CID 18510744
(5R)-3-(4-fluorophenyl)-N-(4-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29095185
(5R)-N'-(benzenesulfonyl)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbohydrazide
CID 1485121

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[4-[chloro(phenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-N-[4-[chloro(phenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 69194040) is (5S)-N-[4-[chloro(phenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-N-[4-[chloro(phenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-N-[4-[chloro(phenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(Nc1ccc(C(Cl)c2ccccc2)cc1)[C@@H]1CC(c2cccnc2)=NO1.
What is the InChIKey of (5S)-N-[4-[chloro(phenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is OJRFZOXIIYGTPG-BGERDNNASA-N. The full InChI is InChI=1S/C22H18ClN3O2/c23-21(15-5-2-1-3-6-15)16-8-10-18(11-9-16)25-22(27)20-13-19(26-28-20)17-7-4-12-24-14-17/h1-12,14,20-21H,13H2,(H,25,27)/t20-,21?/m0/s1.
What are the key properties of (5S)-N-[4-[chloro(phenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-N-[4-[chloro(phenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 391.86 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[4-[chloro(phenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 69194040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).