N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide

C21H28N2O2S — CID 45006705

IUPACN-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(CN2CCC(C(=O)NCCSCc3ccco3)CC2)cc1
InChIInChI=1S/C21H28N2O2S/c1-17-4-6-18(7-5-17)15-23-11-8-19(9-12-23)21(24)22-10-14-26-16-20-3-2-13-25-20/h2-7,13,19H,8-12,14-16H2,1H3,(H,22,24)
InChIKeyOSUYNNOXMQWFIG-UHFFFAOYSA-N
MW372.53 g/mol
LogP3.85
Rot. Bonds8

About N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide

N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 45006705) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
PubChem CID45006705
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(CN2CCC(C(=O)NCCSCc3ccco3)CC2)cc1
InChIInChI=1S/C21H28N2O2S/c1-17-4-6-18(7-5-17)15-23-11-8-19(9-12-23)21(24)22-10-14-26-16-20-3-2-13-25-20/h2-7,13,19H,8-12,14-16H2,1H3,(H,22,24)
InChIKeyOSUYNNOXMQWFIG-UHFFFAOYSA-N
XLogP3.85
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-ethoxyphenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide
CID 43922720
1-[(2,6-dichlorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43920798
1-[(3-methylphenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 45009188
1-benzoyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide
CID 3437366
(3S)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-methylpiperidine-3-carboxamide
CID 99970113
1-[(4-bromophenyl)methylsulfonyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide
CID 92683691
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 78804949
1-[(4-bromophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43922978
1-[(2,6-dichlorophenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
CID 43922708
1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 100684322
1-[(4-bromophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide
CID 43920681
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 N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide (CID 45006705) is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide is Cc1ccc(CN2CCC(C(=O)NCCSCc3ccco3)CC2)cc1.
What is the InChIKey of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is OSUYNNOXMQWFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-17-4-6-18(7-5-17)15-23-11-8-19(9-12-23)21(24)22-10-14-26-16-20-3-2-13-25-20/h2-7,13,19H,8-12,14-16H2,1H3,(H,22,24).
What are the key properties of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide?
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 372.53 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 45006705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).