1-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide

C20H31N3O3S — CID 133190377

IUPAC1-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)NCc2cccc(CN3CCCCC3)c2)C1
InChIInChI=1S/C20H31N3O3S/c1-27(25,26)23-12-6-9-19(16-23)20(24)21-14-17-7-5-8-18(13-17)15-22-10-3-2-4-11-22/h5,7-8,13,19H,2-4,6,9-12,14-16H2,1H3,(H,21,24)
InChIKeyHYINERVFXOZGEL-UHFFFAOYSA-N
MW393.55 g/mol
LogP1.96
Rot. Bonds6

About 1-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide

1-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 133190377) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID133190377
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name1-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)NCc2cccc(CN3CCCCC3)c2)C1
InChIInChI=1S/C20H31N3O3S/c1-27(25,26)23-12-6-9-19(16-23)20(24)21-14-17-7-5-8-18(13-17)15-22-10-3-2-4-11-22/h5,7-8,13,19H,2-4,6,9-12,14-16H2,1H3,(H,21,24)
InChIKeyHYINERVFXOZGEL-UHFFFAOYSA-N
XLogP1.96
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-ethylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 125074145
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133189194
(3S)-1-(dimethylsulfamoyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 125075199
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43917396
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133189340
1-ethylsulfonyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 39690338
1-[(3-bromophenyl)methyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917480
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43917450
N-[(4-methylphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 3242642
1-[(2,4-dichlorophenyl)methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917427
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 28550165
1-ethylsulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 47001087

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide (CID 133190377) is 1-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide is CS(=O)(=O)N1CCCC(C(=O)NCc2cccc(CN3CCCCC3)c2)C1.
What is the InChIKey of 1-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is HYINERVFXOZGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-27(25,26)23-12-6-9-19(16-23)20(24)21-14-17-7-5-8-18(13-17)15-22-10-3-2-4-11-22/h5,7-8,13,19H,2-4,6,9-12,14-16H2,1H3,(H,21,24).
What are the key properties of 1-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
1-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 393.55 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 133190377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).