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

C26H27N4O2S+ — CID 3285570

IUPAC2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESO=C(CSc1[nH]c2ccccc2[n+]1Cc1ccccc1)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C26H26N4O2S/c31-25(27-21-10-12-22(13-11-21)29-14-16-32-17-15-29)19-33-26-28-23-8-4-5-9-24(23)30(26)18-20-6-2-1-3-7-20/h1-13H,14-19H2,(H,27,31)/p+1
InChIKeyYJFZNSOCVSQFKT-UHFFFAOYSA-O
MW459.60 g/mol
LogP4.07
Rot. Bonds7

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

2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 3285570) has the molecular formula C26H27N4O2S+ and a molecular weight of 459.60 g/mol. Its IUPAC name is 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID3285570
Molecular FormulaC26H27N4O2S+
Molecular Weight459.60 g/mol
Exact Mass459.18
IUPAC Name2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESO=C(CSc1[nH]c2ccccc2[n+]1Cc1ccccc1)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C26H26N4O2S/c31-25(27-21-10-12-22(13-11-21)29-14-16-32-17-15-29)19-33-26-28-23-8-4-5-9-24(23)30(26)18-20-6-2-1-3-7-20/h1-13H,14-19H2,(H,27,31)/p+1
InChIKeyYJFZNSOCVSQFKT-UHFFFAOYSA-O
XLogP4.07
TPSA61.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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

2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 4552389
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
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-(2-hydroxyphenyl)acetamide
CID 3969279
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-pyridin-2-ylacetamide
CID 5036299
N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
CID 4538405
2-(2-chlorophenyl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 2337002
2-(2-methylphenyl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 2458170
2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide
CID 6382477
2-(4-fluorophenyl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 2994341

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (CID 3285570) is 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is O=C(CSc1[nH]c2ccccc2[n+]1Cc1ccccc1)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is YJFZNSOCVSQFKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26N4O2S/c31-25(27-21-10-12-22(13-11-21)29-14-16-32-17-15-29)19-33-26-28-23-8-4-5-9-24(23)30(26)18-20-6-2-1-3-7-20/h1-13H,14-19H2,(H,27,31)/p+1.
What are the key properties of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 459.60 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 3285570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).