2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-pyridin-2-ylacetamide

C21H19N4OS+ — CID 5036299

IUPAC2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-pyridin-2-ylacetamide
SMILESO=C(CSc1[nH]c2ccccc2[n+]1Cc1ccccc1)Nc1ccccn1
InChIInChI=1S/C21H18N4OS/c26-20(24-19-12-6-7-13-22-19)15-27-21-23-17-10-4-5-11-18(17)25(21)14-16-8-2-1-3-9-16/h1-13H,14-15H2,(H,22,24,26)/p+1
InChIKeyNJIRWXIZMUSUJI-UHFFFAOYSA-O
MW375.48 g/mol
LogP3.63
Rot. Bonds6

About 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-pyridin-2-ylacetamide

2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-pyridin-2-ylacetamide (PubChem CID 5036299) has the molecular formula C21H19N4OS+ and a molecular weight of 375.48 g/mol. Its IUPAC name is 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-pyridin-2-ylacetamide.

Molecular Properties

Compound Name2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-pyridin-2-ylacetamide
PubChem CID5036299
Molecular FormulaC21H19N4OS+
Molecular Weight375.48 g/mol
Exact Mass375.13
IUPAC Name2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-pyridin-2-ylacetamide
SMILESO=C(CSc1[nH]c2ccccc2[n+]1Cc1ccccc1)Nc1ccccn1
InChIInChI=1S/C21H18N4OS/c26-20(24-19-12-6-7-13-22-19)15-27-21-23-17-10-4-5-11-18(17)25(21)14-16-8-2-1-3-9-16/h1-13H,14-15H2,(H,22,24,26)/p+1
InChIKeyNJIRWXIZMUSUJI-UHFFFAOYSA-O
XLogP3.63
TPSA61.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 3969279
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 5234700
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4560480
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 4563019
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 3285570
2-[N-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
CID 1389752
2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate
CID 135632197
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 4520818
N-pyridin-2-yl-2-pyridin-2-ylsulfanylacetamide
CID 687330
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 4570461
2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate
CID 44659179
2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-benzyl-1H-benzimidazol-3-ium
CID 4131846

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-pyridin-2-ylacetamide?
The IUPAC name of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-pyridin-2-ylacetamide (CID 5036299) is 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-pyridin-2-ylacetamide.
What is the SMILES notation for 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-pyridin-2-ylacetamide?
The canonical SMILES for 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-pyridin-2-ylacetamide is O=C(CSc1[nH]c2ccccc2[n+]1Cc1ccccc1)Nc1ccccn1.
What is the InChIKey of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-pyridin-2-ylacetamide?
The InChIKey is NJIRWXIZMUSUJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18N4OS/c26-20(24-19-12-6-7-13-22-19)15-27-21-23-17-10-4-5-11-18(17)25(21)14-16-8-2-1-3-9-16/h1-13H,14-15H2,(H,22,24,26)/p+1.
What are the key properties of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-pyridin-2-ylacetamide?
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-pyridin-2-ylacetamide has a molecular weight of 375.48 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-pyridin-2-ylacetamide is sourced from PubChem (CID 5036299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).