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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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).