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

C23H22N3O2S+ — CID 4563019

IUPAC2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2[nH]c3ccccc3[n+]2Cc2ccccc2)c1
InChIInChI=1S/C23H21N3O2S/c1-28-19-11-7-10-18(14-19)24-22(27)16-29-23-25-20-12-5-6-13-21(20)26(23)15-17-8-3-2-4-9-17/h2-14H,15-16H2,1H3,(H,24,27)/p+1
InChIKeySLRSNHJZXTVZDZ-UHFFFAOYSA-O
MW404.52 g/mol
LogP4.24
Rot. Bonds7

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

2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 4563019) has the molecular formula C23H22N3O2S+ and a molecular weight of 404.52 g/mol. Its IUPAC name is 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
PubChem CID4563019
Molecular FormulaC23H22N3O2S+
Molecular Weight404.52 g/mol
Exact Mass404.14
IUPAC Name2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2[nH]c3ccccc3[n+]2Cc2ccccc2)c1
InChIInChI=1S/C23H21N3O2S/c1-28-19-11-7-10-18(14-19)24-22(27)16-29-23-25-20-12-5-6-13-21(20)26(23)15-17-8-3-2-4-9-17/h2-14H,15-16H2,1H3,(H,24,27)/p+1
InChIKeySLRSNHJZXTVZDZ-UHFFFAOYSA-O
XLogP4.24
TPSA58.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 54.24
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-(4-ethoxyphenyl)acetamide
CID 4541223
N-(3-methoxyphenyl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 7799539
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 4520818
2-(2-acetamidophenyl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 126181557
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 27135863
2-(2-bromophenyl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 92513721
2-[N-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
CID 1389752
N-(3-methoxyphenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712816
N-(3,5-dimethylphenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
CID 3908814
2-(3-methoxyphenyl)-N-phenylacetamide
CID 2598681
N-(3-methoxyphenyl)-4-phenylbutanamide
CID 683926

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 4563019) is 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSc2[nH]c3ccccc3[n+]2Cc2ccccc2)c1.
What is the InChIKey of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is SLRSNHJZXTVZDZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21N3O2S/c1-28-19-11-7-10-18(14-19)24-22(27)16-29-23-25-20-12-5-6-13-21(20)26(23)15-17-8-3-2-4-9-17/h2-14H,15-16H2,1H3,(H,24,27)/p+1.
What are the key properties of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 404.52 g/mol, XLogP of 4.24, 7 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-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 4563019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).