N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide

C21H25N3O2S — CID 24819384

IUPACN-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
SMILESCSc1cccc(CNC(=O)C2CCC(=O)N(CCc3ccccn3)C2)c1
InChIInChI=1S/C21H25N3O2S/c1-27-19-7-4-5-16(13-19)14-23-21(26)17-8-9-20(25)24(15-17)12-10-18-6-2-3-11-22-18/h2-7,11,13,17H,8-10,12,14-15H2,1H3,(H,23,26)
InChIKeyUGWYILKQROOGCF-UHFFFAOYSA-N
MW383.52 g/mol
LogP2.90
Rot. Bonds7

About N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide

N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide (PubChem CID 24819384) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
PubChem CID24819384
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
SMILESCSc1cccc(CNC(=O)C2CCC(=O)N(CCc3ccccn3)C2)c1
InChIInChI=1S/C21H25N3O2S/c1-27-19-7-4-5-16(13-19)14-23-21(26)17-8-9-20(25)24(15-17)12-10-18-6-2-3-11-22-18/h2-7,11,13,17H,8-10,12,14-15H2,1H3,(H,23,26)
InChIKeyUGWYILKQROOGCF-UHFFFAOYSA-N
XLogP2.90
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide?
The IUPAC name of N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide (CID 24819384) is N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide is CSc1cccc(CNC(=O)C2CCC(=O)N(CCc3ccccn3)C2)c1.
What is the InChIKey of N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide?
The InChIKey is UGWYILKQROOGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-27-19-7-4-5-16(13-19)14-23-21(26)17-8-9-20(25)24(15-17)12-10-18-6-2-3-11-22-18/h2-7,11,13,17H,8-10,12,14-15H2,1H3,(H,23,26).
What are the key properties of N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide?
N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide has a molecular weight of 383.52 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 24819384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).