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

C22H26N2O2S — CID 45190750

IUPACN-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
SMILESCSc1cccc(CNC(=O)C2CCC(=O)N(CCc3ccccc3)C2)c1
InChIInChI=1S/C22H26N2O2S/c1-27-20-9-5-8-18(14-20)15-23-22(26)19-10-11-21(25)24(16-19)13-12-17-6-3-2-4-7-17/h2-9,14,19H,10-13,15-16H2,1H3,(H,23,26)
InChIKeyCDRMQYARFZCUNC-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.51
Rot. Bonds7

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

N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide (PubChem CID 45190750) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
PubChem CID45190750
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC NameN-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
SMILESCSc1cccc(CNC(=O)C2CCC(=O)N(CCc3ccccc3)C2)c1
InChIInChI=1S/C22H26N2O2S/c1-27-20-9-5-8-18(14-20)15-23-22(26)19-10-11-21(25)24(16-19)13-12-17-6-3-2-4-7-17/h2-9,14,19H,10-13,15-16H2,1H3,(H,23,26)
InChIKeyCDRMQYARFZCUNC-UHFFFAOYSA-N
XLogP3.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide?
The IUPAC name of N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide (CID 45190750) is N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide is CSc1cccc(CNC(=O)C2CCC(=O)N(CCc3ccccc3)C2)c1.
What is the InChIKey of N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide?
The InChIKey is CDRMQYARFZCUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-27-20-9-5-8-18(14-20)15-23-22(26)19-10-11-21(25)24(16-19)13-12-17-6-3-2-4-7-17/h2-9,14,19H,10-13,15-16H2,1H3,(H,23,26).
What are the key properties of N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide?
N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide has a molecular weight of 382.53 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 45190750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).