N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C18H19N3OS — CID 18105109

IUPACN-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C18H19N3OS/c22-18(16-10-12-6-2-1-3-9-15(12)23-16)19-11-17-20-13-7-4-5-8-14(13)21-17/h4-5,7-8,10H,1-3,6,9,11H2,(H,19,22)(H,20,21)
InChIKeyFQWWVFWAHKZELV-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.82
Rot. Bonds3

About N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 18105109) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID18105109
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C18H19N3OS/c22-18(16-10-12-6-2-1-3-9-15(12)23-16)19-11-17-20-13-7-4-5-8-14(13)21-17/h4-5,7-8,10H,1-3,6,9,11H2,(H,19,22)(H,20,21)
InChIKeyFQWWVFWAHKZELV-UHFFFAOYSA-N
XLogP3.82
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1H-1,2,4-triazol-5-ylmethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 60981852
N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 167798076
N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 167937044
N-(pyrimidin-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 166229920
N-(1H-benzimidazol-2-ylmethyl)thiophene-2-carboxamide
CID 751095
N-(1H-benzimidazol-2-ylmethyl)-5-ethylthiophene-2-carboxamide
CID 51205056
N-(1H-benzimidazol-2-ylmethyl)-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 125433835
N-(1H-pyrazol-4-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 60736225
N-(1H-benzimidazol-2-ylmethyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 21008804
N-[[3-(methylcarbamoyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 33203791
N-(1H-benzimidazol-2-ylmethyl)-3,5-dibromobenzamide
CID 103908650
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 18105109) is N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is O=C(NCc1nc2ccccc2[nH]1)c1cc2c(s1)CCCCC2.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is FQWWVFWAHKZELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c22-18(16-10-12-6-2-1-3-9-15(12)23-16)19-11-17-20-13-7-4-5-8-14(13)21-17/h4-5,7-8,10H,1-3,6,9,11H2,(H,19,22)(H,20,21).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 325.44 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 18105109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).