2-[4-(thian-4-ylmethyl)phenyl]-3H-benzimidazole-5-carboxamide

C20H21N3OS — CID 11983488

IUPAC2-[4-(thian-4-ylmethyl)phenyl]-3H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2nc(-c3ccc(CC4CCSCC4)cc3)[nH]c2c1
InChIInChI=1S/C20H21N3OS/c21-19(24)16-5-6-17-18(12-16)23-20(22-17)15-3-1-13(2-4-15)11-14-7-9-25-10-8-14/h1-6,12,14H,7-11H2,(H2,21,24)(H,22,23)
InChIKeyPWKJUBUSQKPMPU-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.01
Rot. Bonds4

About 2-[4-(thian-4-ylmethyl)phenyl]-3H-benzimidazole-5-carboxamide

2-[4-(thian-4-ylmethyl)phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 11983488) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 2-[4-(thian-4-ylmethyl)phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(thian-4-ylmethyl)phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID11983488
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name2-[4-(thian-4-ylmethyl)phenyl]-3H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2nc(-c3ccc(CC4CCSCC4)cc3)[nH]c2c1
InChIInChI=1S/C20H21N3OS/c21-19(24)16-5-6-17-18(12-16)23-20(22-17)15-3-1-13(2-4-15)11-14-7-9-25-10-8-14/h1-6,12,14H,7-11H2,(H2,21,24)(H,22,23)
InChIKeyPWKJUBUSQKPMPU-UHFFFAOYSA-N
XLogP4.01
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-aminophenyl)-3H-benzimidazol-5-amine;benzene-1,4-dicarboxamide
CID 174846726
4-(1H-benzimidazol-2-yl)benzamide
CID 56736972
2-[4-[(1-benzylpiperidin-4-yl)methoxy]phenyl]-3H-benzimidazole-5-carboxamide
CID 11524997
2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 10227902
4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide
CID 71731138
2-[4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]oxyphenyl]-3H-benzimidazole-5-carboxamide
CID 11705277
2-[4-[(4-chlorophenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 11394800
2-[4-[2-(1-phenylpiperidin-4-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide
CID 67073354
2-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 11315141
2-[4-(3-piperidin-1-ylpropoxy)phenyl]-3H-benzimidazole-5-carboxamide
CID 11538128
[2-(thian-4-ylmethyl)-3H-benzimidazol-5-yl]methanamine
CID 83135372
benzene-1,4-dicarboxamide;2-phenyl-1H-benzimidazole
CID 67481934

Frequently Asked Questions

What is the IUPAC name of 2-[4-(thian-4-ylmethyl)phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-(thian-4-ylmethyl)phenyl]-3H-benzimidazole-5-carboxamide (CID 11983488) is 2-[4-(thian-4-ylmethyl)phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-(thian-4-ylmethyl)phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-(thian-4-ylmethyl)phenyl]-3H-benzimidazole-5-carboxamide is NC(=O)c1ccc2nc(-c3ccc(CC4CCSCC4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-(thian-4-ylmethyl)phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is PWKJUBUSQKPMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c21-19(24)16-5-6-17-18(12-16)23-20(22-17)15-3-1-13(2-4-15)11-14-7-9-25-10-8-14/h1-6,12,14H,7-11H2,(H2,21,24)(H,22,23).
What are the key properties of 2-[4-(thian-4-ylmethyl)phenyl]-3H-benzimidazole-5-carboxamide?
2-[4-(thian-4-ylmethyl)phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 351.48 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thian-4-ylmethyl)phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 11983488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).