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

C28H32N5OS+ — CID 4552389

IUPAC2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
SMILESCCN1CCN(c2ccc(NC(=O)CSc3[nH]c4ccccc4[n+]3Cc3ccccc3)cc2)CC1
InChIInChI=1S/C28H31N5OS/c1-2-31-16-18-32(19-17-31)24-14-12-23(13-15-24)29-27(34)21-35-28-30-25-10-6-7-11-26(25)33(28)20-22-8-4-3-5-9-22/h3-15H,2,16-21H2,1H3,(H,29,34)/p+1
InChIKeyLLWPPIVCXLAUFO-UHFFFAOYSA-O
MW486.67 g/mol
LogP4.38
Rot. Bonds8

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

2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide (PubChem CID 4552389) has the molecular formula C28H32N5OS+ and a molecular weight of 486.67 g/mol. Its IUPAC name is 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
PubChem CID4552389
Molecular FormulaC28H32N5OS+
Molecular Weight486.67 g/mol
Exact Mass486.23
IUPAC Name2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
SMILESCCN1CCN(c2ccc(NC(=O)CSc3[nH]c4ccccc4[n+]3Cc3ccccc3)cc2)CC1
InChIInChI=1S/C28H31N5OS/c1-2-31-16-18-32(19-17-31)24-14-12-23(13-15-24)29-27(34)21-35-28-30-25-10-6-7-11-26(25)33(28)20-22-8-4-3-5-9-22/h3-15H,2,16-21H2,1H3,(H,29,34)/p+1
InChIKeyLLWPPIVCXLAUFO-UHFFFAOYSA-O
XLogP4.38
TPSA55.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.67
LogP ≤ 54.38
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'}

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Related Compounds

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-[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
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-phenylacetamide
CID 969221
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-(2-hydroxyphenyl)acetamide
CID 3969279
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 4563019
2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide
CID 6382477
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
N-[4-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 3837739

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide (CID 4552389) is 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide is CCN1CCN(c2ccc(NC(=O)CSc3[nH]c4ccccc4[n+]3Cc3ccccc3)cc2)CC1.
What is the InChIKey of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is LLWPPIVCXLAUFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31N5OS/c1-2-31-16-18-32(19-17-31)24-14-12-23(13-15-24)29-27(34)21-35-28-30-25-10-6-7-11-26(25)33(28)20-22-8-4-3-5-9-22/h3-15H,2,16-21H2,1H3,(H,29,34)/p+1.
What are the key properties of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide?
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 486.67 g/mol, XLogP of 4.38, 8 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-(4-ethylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 4552389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).