N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide

C25H30N4O3S — CID 46778775

IUPACN-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCc1cccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccc(-n4ccnc4C)cc3)CC2)c1
InChIInChI=1S/C25H30N4O3S/c1-19-4-3-5-22(16-19)18-33(31,32)28-13-10-23(11-14-28)25(30)27-17-21-6-8-24(9-7-21)29-15-12-26-20(29)2/h3-9,12,15-16,23H,10-11,13-14,17-18H2,1-2H3,(H,27,30)
InChIKeyJSNZFNMVZXILRX-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.35
Rot. Bonds7

About N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide

N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide (PubChem CID 46778775) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
PubChem CID46778775
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC NameN-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCc1cccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccc(-n4ccnc4C)cc3)CC2)c1
InChIInChI=1S/C25H30N4O3S/c1-19-4-3-5-22(16-19)18-33(31,32)28-13-10-23(11-14-28)25(30)27-17-21-6-8-24(9-7-21)29-15-12-26-20(29)2/h3-9,12,15-16,23H,10-11,13-14,17-18H2,1-2H3,(H,27,30)
InChIKeyJSNZFNMVZXILRX-UHFFFAOYSA-N
XLogP3.35
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-bromophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 43915483
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 99957515
1-[(4-chlorophenyl)methylsulfonyl]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 30392834
1-ethylsulfonyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 50945213
1-[(4-methylphenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 30392390
(3S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 95118696
1-[(2-fluorophenyl)methylsulfonyl]-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 28571919
1-[(3-chlorophenyl)methylsulfonyl]-N-[(4-morpholin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 53283856
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
CID 92680331
1-[(2-chlorophenyl)methylsulfonyl]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 28631876
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 99952977

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide (CID 46778775) is N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide is Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccc(-n4ccnc4C)cc3)CC2)c1.
What is the InChIKey of N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
The InChIKey is JSNZFNMVZXILRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-19-4-3-5-22(16-19)18-33(31,32)28-13-10-23(11-14-28)25(30)27-17-21-6-8-24(9-7-21)29-15-12-26-20(29)2/h3-9,12,15-16,23H,10-11,13-14,17-18H2,1-2H3,(H,27,30).
What are the key properties of N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide has a molecular weight of 466.61 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 46778775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).