N-(4-butan-2-ylphenyl)-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide

C22H21N3OS — CID 134154694

IUPACN-(4-butan-2-ylphenyl)-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide
SMILESCCC(C)c1ccc(NC(=O)c2cccc3[nH]c(-c4cccs4)nc23)cc1
InChIInChI=1S/C22H21N3OS/c1-3-14(2)15-9-11-16(12-10-15)23-22(26)17-6-4-7-18-20(17)25-21(24-18)19-8-5-13-27-19/h4-14H,3H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyAFTAZXNWOQZLNM-UHFFFAOYSA-N
MW375.50 g/mol
LogP6.06
Rot. Bonds5

About N-(4-butan-2-ylphenyl)-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide

N-(4-butan-2-ylphenyl)-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide (PubChem CID 134154694) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide
PubChem CID134154694
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC NameN-(4-butan-2-ylphenyl)-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide
SMILESCCC(C)c1ccc(NC(=O)c2cccc3[nH]c(-c4cccs4)nc23)cc1
InChIInChI=1S/C22H21N3OS/c1-3-14(2)15-9-11-16(12-10-15)23-22(26)17-6-4-7-18-20(17)25-21(24-18)19-8-5-13-27-19/h4-14H,3H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyAFTAZXNWOQZLNM-UHFFFAOYSA-N
XLogP6.06
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide (CID 134154694) is N-(4-butan-2-ylphenyl)-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide is CCC(C)c1ccc(NC(=O)c2cccc3[nH]c(-c4cccs4)nc23)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide?
The InChIKey is AFTAZXNWOQZLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-3-14(2)15-9-11-16(12-10-15)23-22(26)17-6-4-7-18-20(17)25-21(24-18)19-8-5-13-27-19/h4-14H,3H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of N-(4-butan-2-ylphenyl)-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide?
N-(4-butan-2-ylphenyl)-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide has a molecular weight of 375.50 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 134154694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).