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

C13H11N3O2S — CID 18587249

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazole-5-carboxamide
SMILESN#Cc1c(NC(=O)c2ccno2)sc2c1CCCC2
InChIInChI=1S/C13H11N3O2S/c14-7-9-8-3-1-2-4-11(8)19-13(9)16-12(17)10-5-6-15-18-10/h5-6H,1-4H2,(H,16,17)
InChIKeyFDQRDDKPPHPEGX-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.74
Rot. Bonds2

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazole-5-carboxamide (PubChem CID 18587249) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazole-5-carboxamide
PubChem CID18587249
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazole-5-carboxamide
SMILESN#Cc1c(NC(=O)c2ccno2)sc2c1CCCC2
InChIInChI=1S/C13H11N3O2S/c14-7-9-8-3-1-2-4-11(8)19-13(9)16-12(17)10-5-6-15-18-10/h5-6H,1-4H2,(H,16,17)
InChIKeyFDQRDDKPPHPEGX-UHFFFAOYSA-N
XLogP2.74
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
5-bromo-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)furan-2-carboxamide
CID 4202020
5-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)furan-2-carboxamide
CID 671952
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 16879806
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide
CID 4770332
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-fluorobenzamide
CID 674789
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597202
4-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)pyridine-2-carboxamide
CID 60656530
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-fluorobenzamide
CID 903396
4-amino-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 61116925
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 3501252

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazole-5-carboxamide (CID 18587249) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazole-5-carboxamide is N#Cc1c(NC(=O)c2ccno2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazole-5-carboxamide?
The InChIKey is FDQRDDKPPHPEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c14-7-9-8-3-1-2-4-11(8)19-13(9)16-12(17)10-5-6-15-18-10/h5-6H,1-4H2,(H,16,17).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazole-5-carboxamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazole-5-carboxamide has a molecular weight of 273.32 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 18587249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).