3-(1,3-benzoxazol-2-yl)-N-quinolin-8-ylthiophene-2-carboxamide

C21H13N3O2S — CID 102218147

IUPAC3-(1,3-benzoxazol-2-yl)-N-quinolin-8-ylthiophene-2-carboxamide
SMILESO=C(Nc1cccc2cccnc12)c1sccc1-c1nc2ccccc2o1
InChIInChI=1S/C21H13N3O2S/c25-20(23-16-8-3-5-13-6-4-11-22-18(13)16)19-14(10-12-27-19)21-24-15-7-1-2-9-17(15)26-21/h1-12H,(H,23,25)
InChIKeyJYULHFFMCNPNIG-UHFFFAOYSA-N
MW371.42 g/mol
LogP5.36
Rot. Bonds3

About 3-(1,3-benzoxazol-2-yl)-N-quinolin-8-ylthiophene-2-carboxamide

3-(1,3-benzoxazol-2-yl)-N-quinolin-8-ylthiophene-2-carboxamide (PubChem CID 102218147) has the molecular formula C21H13N3O2S and a molecular weight of 371.42 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-N-quinolin-8-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-N-quinolin-8-ylthiophene-2-carboxamide
PubChem CID102218147
Molecular FormulaC21H13N3O2S
Molecular Weight371.42 g/mol
Exact Mass371.07
IUPAC Name3-(1,3-benzoxazol-2-yl)-N-quinolin-8-ylthiophene-2-carboxamide
SMILESO=C(Nc1cccc2cccnc12)c1sccc1-c1nc2ccccc2o1
InChIInChI=1S/C21H13N3O2S/c25-20(23-16-8-3-5-13-6-4-11-22-18(13)16)19-14(10-12-27-19)21-24-15-7-1-2-9-17(15)26-21/h1-12H,(H,23,25)
InChIKeyJYULHFFMCNPNIG-UHFFFAOYSA-N
XLogP5.36
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.42
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-(2-methylpyridin-3-yloxy)pyridin-3-yl)benzo[b]thiophene-3-carboxamide
CID 44251314
N-[2-(4-pyridinyl)-1,3-benzoxazol-5-yl]-2-thiophenecarboxamide
CID 714050
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2-thienyl)acetamide
CID 839576
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(thiophen-2-yl)acetamide
CID 728446
N-(4-quinolin-8-yloxyphenyl)thiophene-2-carboxamide
CID 2741946
N-methyl-1-[5-methyl-2-(5-methyl-2-thienyl)-1,3-oxazol-4-yl]-N-(quinoxalin-6-ylmethyl)methanamine
CID 16187373
N-{[5-methyl-2-(3-{[(5-methyl-2-thienyl)carbonyl]amino}phenyl)-1,3-oxazol-4-yl]methyl}-2-quinolinecarboxamide
CID 42247664
2-methyl-N-quinolin-8-yl-1,3-benzoxazol-7-amine
CID 118729923
N-[3-(1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide
CID 5097046
5-Ethylsulfonyl-2-quinoxalin-6-yl-1,3-benzoxazole
CID 25212338
2-[2-(4-Fluorophenyl)ethyl]-6-thiophen-2-yl-[1,3]oxazolo[5,4-b]pyridine
CID 155538119
1-[5-(2-Pyridin-4-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 171347532

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-N-quinolin-8-ylthiophene-2-carboxamide?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-N-quinolin-8-ylthiophene-2-carboxamide (CID 102218147) is 3-(1,3-benzoxazol-2-yl)-N-quinolin-8-ylthiophene-2-carboxamide.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-N-quinolin-8-ylthiophene-2-carboxamide?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-N-quinolin-8-ylthiophene-2-carboxamide is O=C(Nc1cccc2cccnc12)c1sccc1-c1nc2ccccc2o1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-N-quinolin-8-ylthiophene-2-carboxamide?
The InChIKey is JYULHFFMCNPNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O2S/c25-20(23-16-8-3-5-13-6-4-11-22-18(13)16)19-14(10-12-27-19)21-24-15-7-1-2-9-17(15)26-21/h1-12H,(H,23,25).
What are the key properties of 3-(1,3-benzoxazol-2-yl)-N-quinolin-8-ylthiophene-2-carboxamide?
3-(1,3-benzoxazol-2-yl)-N-quinolin-8-ylthiophene-2-carboxamide has a molecular weight of 371.42 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-N-quinolin-8-ylthiophene-2-carboxamide is sourced from PubChem (CID 102218147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).