N-[2-[(3S)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl]phenyl]acetamide

C19H15N3O3 — CID 99798816

IUPACN-[2-[(3S)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1CC(=O)[C@@H](C#N)c1nc2ccccc2o1
InChIInChI=1S/C19H15N3O3/c1-12(23)21-15-7-3-2-6-13(15)10-17(24)14(11-20)19-22-16-8-4-5-9-18(16)25-19/h2-9,14H,10H2,1H3,(H,21,23)/t14-/m1/s1
InChIKeyWOBNRTYBCXJTSO-CQSZACIVSA-N
MW333.35 g/mol
LogP3.21
Rot. Bonds5

About N-[2-[(3S)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl]phenyl]acetamide

N-[2-[(3S)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl]phenyl]acetamide (PubChem CID 99798816) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is N-[2-[(3S)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl]phenyl]acetamide
PubChem CID99798816
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC NameN-[2-[(3S)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1CC(=O)[C@@H](C#N)c1nc2ccccc2o1
InChIInChI=1S/C19H15N3O3/c1-12(23)21-15-7-3-2-6-13(15)10-17(24)14(11-20)19-22-16-8-4-5-9-18(16)25-19/h2-9,14H,10H2,1H3,(H,21,23)/t14-/m1/s1
InChIKeyWOBNRTYBCXJTSO-CQSZACIVSA-N
XLogP3.21
TPSA95.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

S-[(3R)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl] ethanethioate
CID 41076181
2-(1,3-benzoxazol-2-yl)-4-(4-methoxy-1H-indol-3-yl)-3-oxobutanenitrile
CID 154860586
(2R)-3-[(2S)-1-acetyl-2,3-dihydroindol-2-yl]-2-(1,3-benzoxazol-2-yl)-3-oxopropanenitrile
CID 95597559
(2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile
CID 51966317
(2R)-2-(1,3-benzoxazol-2-yl)-3-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile
CID 95310419
2-(1,3-benzoxazol-2-yl)-3,3-dimethylbutanenitrile
CID 70633338
N-[2-(2-methylprop-2-enyl)phenyl]acetamide
CID 102600118
N-(2-prop-2-ynylphenyl)acetamide
CID 57178754
2-(1,3-benzoxazol-2-yl)-3-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile
CID 71896647
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide
CID 6460335
N-[2-[2-acetamido-5-(1,3-benzoxazol-2-yl)phenyl]-4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 10815304
N-(3-oxophenoxazin-1-yl)acetamide
CID 90793030

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl]phenyl]acetamide?
The IUPAC name of N-[2-[(3S)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl]phenyl]acetamide (CID 99798816) is N-[2-[(3S)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl]phenyl]acetamide.
What is the SMILES notation for N-[2-[(3S)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl]phenyl]acetamide?
The canonical SMILES for N-[2-[(3S)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl]phenyl]acetamide is CC(=O)Nc1ccccc1CC(=O)[C@@H](C#N)c1nc2ccccc2o1.
What is the InChIKey of N-[2-[(3S)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl]phenyl]acetamide?
The InChIKey is WOBNRTYBCXJTSO-CQSZACIVSA-N. The full InChI is InChI=1S/C19H15N3O3/c1-12(23)21-15-7-3-2-6-13(15)10-17(24)14(11-20)19-22-16-8-4-5-9-18(16)25-19/h2-9,14H,10H2,1H3,(H,21,23)/t14-/m1/s1.
What are the key properties of N-[2-[(3S)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl]phenyl]acetamide?
N-[2-[(3S)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl]phenyl]acetamide has a molecular weight of 333.35 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl]phenyl]acetamide is sourced from PubChem (CID 99798816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).