(3S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide

C18H24N4O3S — CID 95118696

IUPAC(3S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCc1nccn1-c1ccc(CNC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C18H24N4O3S/c1-14-19-9-11-22(14)17-7-5-15(6-8-17)12-20-18(23)16-4-3-10-21(13-16)26(2,24)25/h5-9,11,16H,3-4,10,12-13H2,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeyIUVQTDISPUGBJT-INIZCTEOSA-N
MW376.48 g/mol
LogP1.47
Rot. Bonds5

About (3S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide

(3S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 95118696) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is (3S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID95118696
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name(3S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCc1nccn1-c1ccc(CNC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C18H24N4O3S/c1-14-19-9-11-22(14)17-7-5-15(6-8-17)12-20-18(23)16-4-3-10-21(13-16)26(2,24)25/h5-9,11,16H,3-4,10,12-13H2,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeyIUVQTDISPUGBJT-INIZCTEOSA-N
XLogP1.47
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethylsulfonyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 50945213
1-(4-fluorophenyl)sulfonyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 133168237
1-methyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 50874520
N-[(4-methylphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 3242642
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 43908416
(2S)-2-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide
CID 131915667
1-[(4-bromophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 43915483
(3S)-1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 100659789
(3R)-1-ethylsulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 40515569
(3S)-1-methylsulfonyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-3-carboxamide
CID 51943461
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46778775
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 28550165

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide (CID 95118696) is (3S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide is Cc1nccn1-c1ccc(CNC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)cc1.
What is the InChIKey of (3S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is IUVQTDISPUGBJT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-14-19-9-11-22(14)17-7-5-15(6-8-17)12-20-18(23)16-4-3-10-21(13-16)26(2,24)25/h5-9,11,16H,3-4,10,12-13H2,1-2H3,(H,20,23)/t16-/m0/s1.
What are the key properties of (3S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide?
(3S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 376.48 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 95118696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).