2-(1,2-benzoxazol-3-yl)-N-(3-cyano-5-ethylthiophen-2-yl)acetamide

C16H13N3O2S — CID 71939133

IUPAC2-(1,2-benzoxazol-3-yl)-N-(3-cyano-5-ethylthiophen-2-yl)acetamide
SMILESCCc1cc(C#N)c(NC(=O)Cc2noc3ccccc23)s1
InChIInChI=1S/C16H13N3O2S/c1-2-11-7-10(9-17)16(22-11)18-15(20)8-13-12-5-3-4-6-14(12)21-19-13/h3-7H,2,8H2,1H3,(H,18,20)
InChIKeyBYTIMPMNXHFBAU-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.50
Rot. Bonds4

About 2-(1,2-benzoxazol-3-yl)-N-(3-cyano-5-ethylthiophen-2-yl)acetamide

2-(1,2-benzoxazol-3-yl)-N-(3-cyano-5-ethylthiophen-2-yl)acetamide (PubChem CID 71939133) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-N-(3-cyano-5-ethylthiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-N-(3-cyano-5-ethylthiophen-2-yl)acetamide
PubChem CID71939133
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name2-(1,2-benzoxazol-3-yl)-N-(3-cyano-5-ethylthiophen-2-yl)acetamide
SMILESCCc1cc(C#N)c(NC(=O)Cc2noc3ccccc23)s1
InChIInChI=1S/C16H13N3O2S/c1-2-11-7-10(9-17)16(22-11)18-15(20)8-13-12-5-3-4-6-14(12)21-19-13/h3-7H,2,8H2,1H3,(H,18,20)
InChIKeyBYTIMPMNXHFBAU-UHFFFAOYSA-N
XLogP3.50
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,2-benzoxazol-3-yl)-N-(5-ethyl-1H-pyrazol-3-yl)acetamide
CID 104619644
2-(1,2-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)acetamide
CID 9255690
2-(1,2-benzoxazol-3-yl)-N-propan-2-ylacetamide
CID 15167155
2-(1,2-benzoxazol-3-yl)-N-(2-cyanopropan-2-yl)acetamide
CID 61127889
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108804375
N-(3-cyano-5-ethylthiophen-2-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 55904917
2-(1,2-benzoxazol-3-yl)-N-(4,5,6-trimethylpyrimidin-2-yl)acetamide
CID 162626547
[2-(2-cyanoanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982625
2-(1,2-benzoxazol-3-yl)-N-(2,5-diethoxyphenyl)acetamide
CID 35540282
2-(1,2-benzoxazol-3-yl)-N-(2,4,5-trichlorophenyl)acetamide
CID 35532893
N'-[2-(1,2-benzoxazol-3-yl)acetyl]-4-ethylbenzohydrazide
CID 78816290
2-(1,2-benzoxazol-3-yl)-N-(2-methylbutan-2-yl)acetamide
CID 46554827

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-N-(3-cyano-5-ethylthiophen-2-yl)acetamide?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-N-(3-cyano-5-ethylthiophen-2-yl)acetamide (CID 71939133) is 2-(1,2-benzoxazol-3-yl)-N-(3-cyano-5-ethylthiophen-2-yl)acetamide.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-N-(3-cyano-5-ethylthiophen-2-yl)acetamide?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-N-(3-cyano-5-ethylthiophen-2-yl)acetamide is CCc1cc(C#N)c(NC(=O)Cc2noc3ccccc23)s1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-N-(3-cyano-5-ethylthiophen-2-yl)acetamide?
The InChIKey is BYTIMPMNXHFBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-2-11-7-10(9-17)16(22-11)18-15(20)8-13-12-5-3-4-6-14(12)21-19-13/h3-7H,2,8H2,1H3,(H,18,20).
What are the key properties of 2-(1,2-benzoxazol-3-yl)-N-(3-cyano-5-ethylthiophen-2-yl)acetamide?
2-(1,2-benzoxazol-3-yl)-N-(3-cyano-5-ethylthiophen-2-yl)acetamide has a molecular weight of 311.37 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-N-(3-cyano-5-ethylthiophen-2-yl)acetamide is sourced from PubChem (CID 71939133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).