3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(thiophen-2-ylmethylamino)-1H-pyridin-2-one

C21H18N6OS — CID 135681794

IUPAC3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(thiophen-2-ylmethylamino)-1H-pyridin-2-one
SMILESCc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCc4cccs4)cc[nH]c3=O)nc12
InChIInChI=1S/C21H18N6OS/c1-13-9-14(27-7-6-22-12-27)10-17-19(13)26-20(25-17)18-16(4-5-23-21(18)28)24-11-15-3-2-8-29-15/h2-10,12H,11H2,1H3,(H,25,26)(H2,23,24,28)
InChIKeyRTNGMZGXZKCZEF-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.09
Rot. Bonds5

About 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(thiophen-2-ylmethylamino)-1H-pyridin-2-one

3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(thiophen-2-ylmethylamino)-1H-pyridin-2-one (PubChem CID 135681794) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(thiophen-2-ylmethylamino)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(thiophen-2-ylmethylamino)-1H-pyridin-2-one
PubChem CID135681794
Molecular FormulaC21H18N6OS
Molecular Weight402.48 g/mol
Exact Mass402.13
IUPAC Name3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(thiophen-2-ylmethylamino)-1H-pyridin-2-one
SMILESCc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCc4cccs4)cc[nH]c3=O)nc12
InChIInChI=1S/C21H18N6OS/c1-13-9-14(27-7-6-22-12-27)10-17-19(13)26-20(25-17)18-16(4-5-23-21(18)28)24-11-15-3-2-8-29-15/h2-10,12H,11H2,1H3,(H,25,26)(H2,23,24,28)
InChIKeyRTNGMZGXZKCZEF-UHFFFAOYSA-N
XLogP4.09
TPSA91.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(thiophen-2-ylmethylamino)-1H-pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(thiophen-2-ylmethylamino)-1H-pyridin-2-one?
The IUPAC name of 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(thiophen-2-ylmethylamino)-1H-pyridin-2-one (CID 135681794) is 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(thiophen-2-ylmethylamino)-1H-pyridin-2-one.
What is the SMILES notation for 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(thiophen-2-ylmethylamino)-1H-pyridin-2-one?
The canonical SMILES for 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(thiophen-2-ylmethylamino)-1H-pyridin-2-one is Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCc4cccs4)cc[nH]c3=O)nc12.
What is the InChIKey of 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(thiophen-2-ylmethylamino)-1H-pyridin-2-one?
The InChIKey is RTNGMZGXZKCZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS/c1-13-9-14(27-7-6-22-12-27)10-17-19(13)26-20(25-17)18-16(4-5-23-21(18)28)24-11-15-3-2-8-29-15/h2-10,12H,11H2,1H3,(H,25,26)(H2,23,24,28).
What are the key properties of 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(thiophen-2-ylmethylamino)-1H-pyridin-2-one?
3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(thiophen-2-ylmethylamino)-1H-pyridin-2-one has a molecular weight of 402.48 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-(thiophen-2-ylmethylamino)-1H-pyridin-2-one is sourced from PubChem (CID 135681794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).