N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide

C21H17N3O2S — CID 22427657

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
SMILESN#Cc1c(NC(=O)c2noc3c2CCc2ccccc2-3)sc2c1CCCC2
InChIInChI=1S/C21H17N3O2S/c22-11-16-14-7-3-4-8-17(14)27-21(16)23-20(25)18-15-10-9-12-5-1-2-6-13(12)19(15)26-24-18/h1-2,5-6H,3-4,7-10H2,(H,23,25)
InChIKeyHKJDMXWCCXBEFO-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.50
Rot. Bonds2

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide (PubChem CID 22427657) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
PubChem CID22427657
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
SMILESN#Cc1c(NC(=O)c2noc3c2CCc2ccccc2-3)sc2c1CCCC2
InChIInChI=1S/C21H17N3O2S/c22-11-16-14-7-3-4-8-17(14)27-21(16)23-20(25)18-15-10-9-12-5-1-2-6-13(12)19(15)26-24-18/h1-2,5-6H,3-4,7-10H2,(H,23,25)
InChIKeyHKJDMXWCCXBEFO-UHFFFAOYSA-N
XLogP4.50
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide with MolForge

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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
3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1221182
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 15988747
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-naphthalen-2-yl-1,3-oxazole-4-carboxamide
CID 3232325
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 41139817
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)-1,2-oxazole-5-carboxamide
CID 18587249
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-dihydroacenaphthylene-5-carboxamide
CID 2197102
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide
CID 962559
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 3501252
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-fluorobenzamide
CID 674789
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3650163

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide (CID 22427657) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide is N#Cc1c(NC(=O)c2noc3c2CCc2ccccc2-3)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The InChIKey is HKJDMXWCCXBEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c22-11-16-14-7-3-4-8-17(14)27-21(16)23-20(25)18-15-10-9-12-5-1-2-6-13(12)19(15)26-24-18/h1-2,5-6H,3-4,7-10H2,(H,23,25).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 4.50, 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)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide is sourced from PubChem (CID 22427657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).