1-[(3-methylphenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide

C24H32N2OS — CID 45009188

IUPAC1-[(3-methylphenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
SMILESCc1ccc(CSCCNC(=O)C2CCN(Cc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C24H32N2OS/c1-19-6-8-21(9-7-19)18-28-15-12-25-24(27)23-10-13-26(14-11-23)17-22-5-3-4-20(2)16-22/h3-9,16,23H,10-15,17-18H2,1-2H3,(H,25,27)
InChIKeyCXWYMTCCOSFYQQ-UHFFFAOYSA-N
MW396.60 g/mol
LogP4.57
Rot. Bonds8

About 1-[(3-methylphenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide

1-[(3-methylphenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide (PubChem CID 45009188) has the molecular formula C24H32N2OS and a molecular weight of 396.60 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
PubChem CID45009188
Molecular FormulaC24H32N2OS
Molecular Weight396.60 g/mol
Exact Mass396.22
IUPAC Name1-[(3-methylphenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
SMILESCc1ccc(CSCCNC(=O)C2CCN(Cc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C24H32N2OS/c1-19-6-8-21(9-7-19)18-28-15-12-25-24(27)23-10-13-26(14-11-23)17-22-5-3-4-20(2)16-22/h3-9,16,23H,10-15,17-18H2,1-2H3,(H,25,27)
InChIKeyCXWYMTCCOSFYQQ-UHFFFAOYSA-N
XLogP4.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3-methylphenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide
CID 45010994
1-[(2,6-dichlorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43920798
1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 100685022
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 78804949
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45006705
1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 100684322
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 55633459
(3R)-1-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 99970102
1-[(4-methylphenyl)methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917625
1-[(4-chlorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43920787
1-[(4-methylphenyl)methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917627
1-[(4-bromophenyl)methyl]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43923018

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3-methylphenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide (CID 45009188) is 1-[(3-methylphenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide is Cc1ccc(CSCCNC(=O)C2CCN(Cc3cccc(C)c3)CC2)cc1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?
The InChIKey is CXWYMTCCOSFYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2OS/c1-19-6-8-21(9-7-19)18-28-15-12-25-24(27)23-10-13-26(14-11-23)17-22-5-3-4-20(2)16-22/h3-9,16,23H,10-15,17-18H2,1-2H3,(H,25,27).
What are the key properties of 1-[(3-methylphenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?
1-[(3-methylphenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide has a molecular weight of 396.60 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 45009188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).