2-oxo-N-(4-thiophen-2-ylbutyl)-1,3-benzoxazole-3-carboxamide

C16H16N2O3S — CID 118513796

IUPAC2-oxo-N-(4-thiophen-2-ylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESO=C(NCCCCc1cccs1)n1c(=O)oc2ccccc21
InChIInChI=1S/C16H16N2O3S/c19-15(17-10-4-3-6-12-7-5-11-22-12)18-13-8-1-2-9-14(13)21-16(18)20/h1-2,5,7-9,11H,3-4,6,10H2,(H,17,19)
InChIKeyFSAVIEHNTCCCBC-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.24
Rot. Bonds5

About 2-oxo-N-(4-thiophen-2-ylbutyl)-1,3-benzoxazole-3-carboxamide

2-oxo-N-(4-thiophen-2-ylbutyl)-1,3-benzoxazole-3-carboxamide (PubChem CID 118513796) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-oxo-N-(4-thiophen-2-ylbutyl)-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name2-oxo-N-(4-thiophen-2-ylbutyl)-1,3-benzoxazole-3-carboxamide
PubChem CID118513796
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name2-oxo-N-(4-thiophen-2-ylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESO=C(NCCCCc1cccs1)n1c(=O)oc2ccccc21
InChIInChI=1S/C16H16N2O3S/c19-15(17-10-4-3-6-12-7-5-11-22-12)18-13-8-1-2-9-14(13)21-16(18)20/h1-2,5,7-9,11H,3-4,6,10H2,(H,17,19)
InChIKeyFSAVIEHNTCCCBC-UHFFFAOYSA-N
XLogP3.24
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
CID 118513804
5-nitro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
CID 118513794
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8964923
5-oxo-3-phenyl-N-(2-thiophen-2-ylethyl)-1,2-oxazole-2-carboxamide
CID 59370610
3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 110683424
6-(1-methylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
CID 155546788
N-hexyl-4-thiophen-2-ylbutanamide
CID 134055852
(2R)-2-(2-hydroxyethyl)-N-(3-thiophen-2-ylpropyl)piperidine-1-carboxamide
CID 97335931
5-(3-thiophen-2-ylpropanoylamino)pentanoic acid
CID 62031946
N-[(2S)-3-methyl-1-(2-oxo-1,3-benzoxazol-3-yl)butan-2-yl]-2-thiophen-2-ylacetamide
CID 95791970
2-(2-oxo-1,3-benzoxazol-3-yl)-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]acetamide
CID 90522652
2-(5-thiophen-2-ylpentylamino)ethanol
CID 83980456

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-(4-thiophen-2-ylbutyl)-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 2-oxo-N-(4-thiophen-2-ylbutyl)-1,3-benzoxazole-3-carboxamide (CID 118513796) is 2-oxo-N-(4-thiophen-2-ylbutyl)-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 2-oxo-N-(4-thiophen-2-ylbutyl)-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 2-oxo-N-(4-thiophen-2-ylbutyl)-1,3-benzoxazole-3-carboxamide is O=C(NCCCCc1cccs1)n1c(=O)oc2ccccc21.
What is the InChIKey of 2-oxo-N-(4-thiophen-2-ylbutyl)-1,3-benzoxazole-3-carboxamide?
The InChIKey is FSAVIEHNTCCCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c19-15(17-10-4-3-6-12-7-5-11-22-12)18-13-8-1-2-9-14(13)21-16(18)20/h1-2,5,7-9,11H,3-4,6,10H2,(H,17,19).
What are the key properties of 2-oxo-N-(4-thiophen-2-ylbutyl)-1,3-benzoxazole-3-carboxamide?
2-oxo-N-(4-thiophen-2-ylbutyl)-1,3-benzoxazole-3-carboxamide has a molecular weight of 316.38 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-(4-thiophen-2-ylbutyl)-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 118513796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).