N-(3-acetylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C16H16N2O3 — CID 4048570

IUPACN-(3-acetylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2noc3c2CCCC3)c1
InChIInChI=1S/C16H16N2O3/c1-10(19)11-5-4-6-12(9-11)17-16(20)15-13-7-2-3-8-14(13)21-18-15/h4-6,9H,2-3,7-8H2,1H3,(H,17,20)
InChIKeyLDDXMZWQIOALNQ-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.01
Rot. Bonds3

About N-(3-acetylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-(3-acetylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 4048570) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is N-(3-acetylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID4048570
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC NameN-(3-acetylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2noc3c2CCCC3)c1
InChIInChI=1S/C16H16N2O3/c1-10(19)11-5-4-6-12(9-11)17-16(20)15-13-7-2-3-8-14(13)21-18-15/h4-6,9H,2-3,7-8H2,1H3,(H,17,20)
InChIKeyLDDXMZWQIOALNQ-UHFFFAOYSA-N
XLogP3.01
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3-acetylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 4048570) is N-(3-acetylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CC(=O)c1cccc(NC(=O)c2noc3c2CCCC3)c1.
What is the InChIKey of N-(3-acetylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is LDDXMZWQIOALNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-10(19)11-5-4-6-12(9-11)17-16(20)15-13-7-2-3-8-14(13)21-18-15/h4-6,9H,2-3,7-8H2,1H3,(H,17,20).
What are the key properties of N-(3-acetylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-(3-acetylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 284.31 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 4048570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).