N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide

C19H16ClN3O3S — CID 1093886

IUPACN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2cc(-c3ccccc3Cl)on2)sc2c1CCCC2
InChIInChI=1S/C19H16ClN3O3S/c20-12-7-3-1-5-10(12)14-9-13(23-26-14)18(25)22-19-16(17(21)24)11-6-2-4-8-15(11)27-19/h1,3,5,7,9H,2,4,6,8H2,(H2,21,24)(H,22,25)
InChIKeyJSHOGMIHKAMIKH-UHFFFAOYSA-N
MW401.88 g/mol
LogP4.29
Rot. Bonds4

About N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide (PubChem CID 1093886) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide
PubChem CID1093886
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2cc(-c3ccccc3Cl)on2)sc2c1CCCC2
InChIInChI=1S/C19H16ClN3O3S/c20-12-7-3-1-5-10(12)14-9-13(23-26-14)18(25)22-19-16(17(21)24)11-6-2-4-8-15(11)27-19/h1,3,5,7,9H,2,4,6,8H2,(H2,21,24)(H,22,25)
InChIKeyJSHOGMIHKAMIKH-UHFFFAOYSA-N
XLogP4.29
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 4189734
2-[(2-chlorobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 4592657
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-ethyl-1,2-oxazole-3-carboxamide
CID 17253277
2-[(3,4-dichlorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5215688
N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 2983787
2-[(2,3,6-trichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19171118
2-[[2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 78772086
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)quinoxaline-2-carboxamide
CID 17490319
2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18863998
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 15988747
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-chlorophenyl)furan-2-carboxamide
CID 1326184
N-(3-carbamoyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide;hydrochloride
CID 71778335

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide (CID 1093886) is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide is NC(=O)c1c(NC(=O)c2cc(-c3ccccc3Cl)on2)sc2c1CCCC2.
What is the InChIKey of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is JSHOGMIHKAMIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c20-12-7-3-1-5-10(12)14-9-13(23-26-14)18(25)22-19-16(17(21)24)11-6-2-4-8-15(11)27-19/h1,3,5,7,9H,2,4,6,8H2,(H2,21,24)(H,22,25).
What are the key properties of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide?
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 401.88 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 1093886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).