(5S)-N-(2-cyanoethyl)-5-phenyl-N-(pyridin-2-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide

C19H18N4O2 — CID 95293003

IUPAC(5S)-N-(2-cyanoethyl)-5-phenyl-N-(pyridin-2-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESN#CCCN(Cc1ccccn1)C(=O)C1=NO[C@H](c2ccccc2)C1
InChIInChI=1S/C19H18N4O2/c20-10-6-12-23(14-16-9-4-5-11-21-16)19(24)17-13-18(25-22-17)15-7-2-1-3-8-15/h1-5,7-9,11,18H,6,12-14H2/t18-/m0/s1
InChIKeyKTTXAWCTYLVTHA-SFHVURJKSA-N
MW334.38 g/mol
LogP2.84
Rot. Bonds6

About (5S)-N-(2-cyanoethyl)-5-phenyl-N-(pyridin-2-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide

(5S)-N-(2-cyanoethyl)-5-phenyl-N-(pyridin-2-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 95293003) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is (5S)-N-(2-cyanoethyl)-5-phenyl-N-(pyridin-2-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name(5S)-N-(2-cyanoethyl)-5-phenyl-N-(pyridin-2-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide
PubChem CID95293003
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name(5S)-N-(2-cyanoethyl)-5-phenyl-N-(pyridin-2-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESN#CCCN(Cc1ccccn1)C(=O)C1=NO[C@H](c2ccccc2)C1
InChIInChI=1S/C19H18N4O2/c20-10-6-12-23(14-16-9-4-5-11-21-16)19(24)17-13-18(25-22-17)15-7-2-1-3-8-15/h1-5,7-9,11,18H,6,12-14H2/t18-/m0/s1
InChIKeyKTTXAWCTYLVTHA-SFHVURJKSA-N
XLogP2.84
TPSA78.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-N-(2-cyanoethyl)-5-phenyl-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 95307040
(5S)-N,N-bis(cyanomethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 95383127
N-(cyanomethyl)-N-cyclopropyl-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 47462354
N-(2-cyanoethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 56825635
2,4-dichloro-N-(2-cyanoethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 56825636
N-[(4-cyanophenyl)methyl]-N-methyl-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 167917657
(5S)-5-phenyl-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 95273803
N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 61242674
5-[methyl(2-pyridin-2-ylethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426726
1-(2-cyanoethyl)-3-(2-methyl-6-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)urea
CID 71857134
3-[cyanomethyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 82328509
(5R)-N-(2-ethoxy-3-pyridinyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 94538959

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(2-cyanoethyl)-5-phenyl-N-(pyridin-2-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide?
The IUPAC name of (5S)-N-(2-cyanoethyl)-5-phenyl-N-(pyridin-2-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 95293003) is (5S)-N-(2-cyanoethyl)-5-phenyl-N-(pyridin-2-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for (5S)-N-(2-cyanoethyl)-5-phenyl-N-(pyridin-2-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide?
The canonical SMILES for (5S)-N-(2-cyanoethyl)-5-phenyl-N-(pyridin-2-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide is N#CCCN(Cc1ccccn1)C(=O)C1=NO[C@H](c2ccccc2)C1.
What is the InChIKey of (5S)-N-(2-cyanoethyl)-5-phenyl-N-(pyridin-2-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide?
The InChIKey is KTTXAWCTYLVTHA-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18N4O2/c20-10-6-12-23(14-16-9-4-5-11-21-16)19(24)17-13-18(25-22-17)15-7-2-1-3-8-15/h1-5,7-9,11,18H,6,12-14H2/t18-/m0/s1.
What are the key properties of (5S)-N-(2-cyanoethyl)-5-phenyl-N-(pyridin-2-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide?
(5S)-N-(2-cyanoethyl)-5-phenyl-N-(pyridin-2-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 334.38 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(2-cyanoethyl)-5-phenyl-N-(pyridin-2-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 95293003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).