N-(3-imidazol-1-ylpropyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide

C19H27N5O3S — CID 38103746

IUPACN-(3-imidazol-1-ylpropyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCS(=O)(=O)N1CCN(Cc2cccc(C(=O)NCCCn3ccnc3)c2)CC1
InChIInChI=1S/C19H27N5O3S/c1-28(26,27)24-12-10-22(11-13-24)15-17-4-2-5-18(14-17)19(25)21-6-3-8-23-9-7-20-16-23/h2,4-5,7,9,14,16H,3,6,8,10-13,15H2,1H3,(H,21,25)
InChIKeyFJMNEBUCXIKWMI-UHFFFAOYSA-N
MW405.52 g/mol
LogP0.78
Rot. Bonds8

About N-(3-imidazol-1-ylpropyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide

N-(3-imidazol-1-ylpropyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide (PubChem CID 38103746) has the molecular formula C19H27N5O3S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
PubChem CID38103746
Molecular FormulaC19H27N5O3S
Molecular Weight405.52 g/mol
Exact Mass405.18
IUPAC NameN-(3-imidazol-1-ylpropyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCS(=O)(=O)N1CCN(Cc2cccc(C(=O)NCCCn3ccnc3)c2)CC1
InChIInChI=1S/C19H27N5O3S/c1-28(26,27)24-12-10-22(11-13-24)15-17-4-2-5-18(14-17)19(25)21-6-3-8-23-9-7-20-16-23/h2,4-5,7,9,14,16H,3,6,8,10-13,15H2,1H3,(H,21,25)
InChIKeyFJMNEBUCXIKWMI-UHFFFAOYSA-N
XLogP0.78
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 50.78
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

3-(chloromethyl)-N-(3-imidazol-1-ylpropyl)benzamide
CID 43333555
3-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-(pyridin-4-ylmethyl)benzamide
CID 43921921
3-(benzenesulfonylmethyl)-N-(3-imidazol-1-ylpropyl)benzamide
CID 55771311
N-(3-imidazol-1-ylpropyl)-2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline-6-carboxamide
CID 129245136
N-(3-imidazol-1-ylpropyl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 43910415
N-(5-imidazol-1-ylpentyl)-3-methylbenzamide
CID 110441440
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-methoxypropyl)benzamide
CID 43918902
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 43917919
N-[2-(cyclohexen-1-yl)ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43922830
N-[(2-chlorophenyl)methyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43924169
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43920928
N-(3-imidazol-1-ylpropyl)-3-(1,2,4-triazol-4-yl)benzamide
CID 77097246

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide (CID 38103746) is N-(3-imidazol-1-ylpropyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide is CS(=O)(=O)N1CCN(Cc2cccc(C(=O)NCCCn3ccnc3)c2)CC1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
The InChIKey is FJMNEBUCXIKWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3S/c1-28(26,27)24-12-10-22(11-13-24)15-17-4-2-5-18(14-17)19(25)21-6-3-8-23-9-7-20-16-23/h2,4-5,7,9,14,16H,3,6,8,10-13,15H2,1H3,(H,21,25).
What are the key properties of N-(3-imidazol-1-ylpropyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
N-(3-imidazol-1-ylpropyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide has a molecular weight of 405.52 g/mol, XLogP of 0.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 38103746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).