3-(2-methylsulfanylimidazol-1-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide

C25H31N5OS — CID 55931176

IUPAC3-(2-methylsulfanylimidazol-1-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
SMILESCSc1nccn1-c1cccc(C(=O)NCCCCN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C25H31N5OS/c1-32-25-27-13-15-30(25)23-11-7-8-21(20-23)24(31)26-12-5-6-14-28-16-18-29(19-17-28)22-9-3-2-4-10-22/h2-4,7-11,13,15,20H,5-6,12,14,16-19H2,1H3,(H,26,31)
InChIKeyWEXBVUPFJSQGCX-UHFFFAOYSA-N
MW449.62 g/mol
LogP3.93
Rot. Bonds9

About 3-(2-methylsulfanylimidazol-1-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide

3-(2-methylsulfanylimidazol-1-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide (PubChem CID 55931176) has the molecular formula C25H31N5OS and a molecular weight of 449.62 g/mol. Its IUPAC name is 3-(2-methylsulfanylimidazol-1-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide.

Molecular Properties

Compound Name3-(2-methylsulfanylimidazol-1-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
PubChem CID55931176
Molecular FormulaC25H31N5OS
Molecular Weight449.62 g/mol
Exact Mass449.22
IUPAC Name3-(2-methylsulfanylimidazol-1-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
SMILESCSc1nccn1-c1cccc(C(=O)NCCCCN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C25H31N5OS/c1-32-25-27-13-15-30(25)23-11-7-8-21(20-23)24(31)26-12-5-6-14-28-16-18-29(19-17-28)22-9-3-2-4-10-22/h2-4,7-11,13,15,20H,5-6,12,14,16-19H2,1H3,(H,26,31)
InChIKeyWEXBVUPFJSQGCX-UHFFFAOYSA-N
XLogP3.93
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-hydroxybenzoyl)amino]ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55868220
3,5-dimethyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 55860989
N-[3-(4-phenylpiperazin-1-yl)propyl]-3-(tetrazol-1-yl)benzamide
CID 33134269
2-[[3-(2-methylsulfanylimidazol-1-yl)benzoyl]amino]-N-(2-phenylethyl)benzamide
CID 55771473
3,4-dimethoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224538
3-(ethylsulfamoyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 33134557
methyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
CID 155977147
N-[3-(4-phenylpiperazin-1-yl)propyl]-4-pyrazol-1-ylbenzamide
CID 33134748
N-[3-oxo-3-[3-(4-phenylpiperazin-1-yl)propylamino]propyl]benzamide
CID 43071347
N-(3-hydroxypropyl)-4-(2-methylsulfanylimidazol-1-yl)benzamide
CID 78887793
3,4,5-triethoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224516
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone
CID 46492104

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylimidazol-1-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide?
The IUPAC name of 3-(2-methylsulfanylimidazol-1-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide (CID 55931176) is 3-(2-methylsulfanylimidazol-1-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide.
What is the SMILES notation for 3-(2-methylsulfanylimidazol-1-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide?
The canonical SMILES for 3-(2-methylsulfanylimidazol-1-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide is CSc1nccn1-c1cccc(C(=O)NCCCCN2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of 3-(2-methylsulfanylimidazol-1-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide?
The InChIKey is WEXBVUPFJSQGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5OS/c1-32-25-27-13-15-30(25)23-11-7-8-21(20-23)24(31)26-12-5-6-14-28-16-18-29(19-17-28)22-9-3-2-4-10-22/h2-4,7-11,13,15,20H,5-6,12,14,16-19H2,1H3,(H,26,31).
What are the key properties of 3-(2-methylsulfanylimidazol-1-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide?
3-(2-methylsulfanylimidazol-1-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide has a molecular weight of 449.62 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylimidazol-1-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide is sourced from PubChem (CID 55931176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).