N-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-4-(pyridin-2-ylsulfanylmethyl)benzamide

C22H20N4O2S — CID 131943885

IUPACN-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-4-(pyridin-2-ylsulfanylmethyl)benzamide
SMILESCC(O)c1nc2ccc(NC(=O)c3ccc(CSc4ccccn4)cc3)cc2[nH]1
InChIInChI=1S/C22H20N4O2S/c1-14(27)21-25-18-10-9-17(12-19(18)26-21)24-22(28)16-7-5-15(6-8-16)13-29-20-4-2-3-11-23-20/h2-12,14,27H,13H2,1H3,(H,24,28)(H,25,26)
InChIKeyKWYJQOBKKUIYQY-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.56
Rot. Bonds6

About N-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-4-(pyridin-2-ylsulfanylmethyl)benzamide

N-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-4-(pyridin-2-ylsulfanylmethyl)benzamide (PubChem CID 131943885) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-4-(pyridin-2-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-4-(pyridin-2-ylsulfanylmethyl)benzamide
PubChem CID131943885
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC NameN-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-4-(pyridin-2-ylsulfanylmethyl)benzamide
SMILESCC(O)c1nc2ccc(NC(=O)c3ccc(CSc4ccccn4)cc3)cc2[nH]1
InChIInChI=1S/C22H20N4O2S/c1-14(27)21-25-18-10-9-17(12-19(18)26-21)24-22(28)16-7-5-15(6-8-16)13-29-20-4-2-3-11-23-20/h2-12,14,27H,13H2,1H3,(H,24,28)(H,25,26)
InChIKeyKWYJQOBKKUIYQY-UHFFFAOYSA-N
XLogP4.56
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-4-(pyridin-2-ylsulfanylmethyl)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

3,4-difluoro-N-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]benzamide
CID 131952585
N-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 131925459
N-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-2-pyridin-3-ylpyrimidine-5-carboxamide
CID 131930910
2-cyano-N-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]acetamide
CID 168520800
2-(3,4-dimethylphenyl)-N-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]acetamide
CID 131918595
2-(1,3-benzodioxol-5-yl)-N-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]acetamide
CID 131936069
N-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-3-pyrazol-1-ylpropanamide
CID 131908353
[2-[(1S)-1-hydroxyethyl]-3H-benzimidazol-5-yl]-phenylmethanone
CID 66263156
N-(4-acetamidophenyl)-2-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 110765669
N-(5-chloro-2-methylphenyl)-4-(pyridin-2-ylsulfanylmethyl)benzamide
CID 980324
2-[(1R)-1-hydroxyethyl]-3H-benzimidazole-5-carboxylic acid
CID 832002
N-(2-pyridin-2-yl-3H-benzimidazol-5-yl)pyridine-4-carboxamide
CID 53368586

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-4-(pyridin-2-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-4-(pyridin-2-ylsulfanylmethyl)benzamide (CID 131943885) is N-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-4-(pyridin-2-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-4-(pyridin-2-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-4-(pyridin-2-ylsulfanylmethyl)benzamide is CC(O)c1nc2ccc(NC(=O)c3ccc(CSc4ccccn4)cc3)cc2[nH]1.
What is the InChIKey of N-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-4-(pyridin-2-ylsulfanylmethyl)benzamide?
The InChIKey is KWYJQOBKKUIYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-14(27)21-25-18-10-9-17(12-19(18)26-21)24-22(28)16-7-5-15(6-8-16)13-29-20-4-2-3-11-23-20/h2-12,14,27H,13H2,1H3,(H,24,28)(H,25,26).
What are the key properties of N-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-4-(pyridin-2-ylsulfanylmethyl)benzamide?
N-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-4-(pyridin-2-ylsulfanylmethyl)benzamide has a molecular weight of 404.50 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-4-(pyridin-2-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 131943885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).