2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide

C24H24N3O2S+ — CID 4541223

IUPAC2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2[nH]c3ccccc3[n+]2Cc2ccccc2)cc1
InChIInChI=1S/C24H23N3O2S/c1-2-29-20-14-12-19(13-15-20)25-23(28)17-30-24-26-21-10-6-7-11-22(21)27(24)16-18-8-4-3-5-9-18/h3-15H,2,16-17H2,1H3,(H,25,28)/p+1
InChIKeyZGNGIQJGPHFTOX-UHFFFAOYSA-O
MW418.54 g/mol
LogP4.63
Rot. Bonds8

About 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide

2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 4541223) has the molecular formula C24H24N3O2S+ and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
PubChem CID4541223
Molecular FormulaC24H24N3O2S+
Molecular Weight418.54 g/mol
Exact Mass418.16
IUPAC Name2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2[nH]c3ccccc3[n+]2Cc2ccccc2)cc1
InChIInChI=1S/C24H23N3O2S/c1-2-29-20-14-12-19(13-15-20)25-23(28)17-30-24-26-21-10-6-7-11-22(21)27(24)16-18-8-4-3-5-9-18/h3-15H,2,16-17H2,1H3,(H,25,28)/p+1
InChIKeyZGNGIQJGPHFTOX-UHFFFAOYSA-O
XLogP4.63
TPSA58.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.63
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-(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-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 3969279
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-ethoxyphenyl)acetamide
CID 742340
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 4520818
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 4570461
N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 18905949
2-[N-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
CID 1389752
N-(4-ethoxyphenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 2591885
N-(4-ethoxy-2-nitrophenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
CID 3456400
2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 21231969

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide (CID 4541223) is 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2[nH]c3ccccc3[n+]2Cc2ccccc2)cc1.
What is the InChIKey of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is ZGNGIQJGPHFTOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23N3O2S/c1-2-29-20-14-12-19(13-15-20)25-23(28)17-30-24-26-21-10-6-7-11-22(21)27(24)16-18-8-4-3-5-9-18/h3-15H,2,16-17H2,1H3,(H,25,28)/p+1.
What are the key properties of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 418.54 g/mol, XLogP of 4.63, 8 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-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 4541223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).