1-[(2,6-dichlorophenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide

C20H24Cl2N2O2S — CID 43922708

IUPAC1-[(2,6-dichlorophenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
SMILESO=C(NCCSCc1ccco1)C1CCCN(Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C20H24Cl2N2O2S/c21-18-6-1-7-19(22)17(18)13-24-9-2-4-15(12-24)20(25)23-8-11-27-14-16-5-3-10-26-16/h1,3,5-7,10,15H,2,4,8-9,11-14H2,(H,23,25)
InChIKeyFDTJZTFTWTXKEO-UHFFFAOYSA-N
MW427.40 g/mol
LogP4.85
Rot. Bonds8

About 1-[(2,6-dichlorophenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide

1-[(2,6-dichlorophenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide (PubChem CID 43922708) has the molecular formula C20H24Cl2N2O2S and a molecular weight of 427.40 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
PubChem CID43922708
Molecular FormulaC20H24Cl2N2O2S
Molecular Weight427.40 g/mol
Exact Mass426.09
IUPAC Name1-[(2,6-dichlorophenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
SMILESO=C(NCCSCc1ccco1)C1CCCN(Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C20H24Cl2N2O2S/c21-18-6-1-7-19(22)17(18)13-24-9-2-4-15(12-24)20(25)23-8-11-27-14-16-5-3-10-26-16/h1,3,5-7,10,15H,2,4,8-9,11-14H2,(H,23,25)
InChIKeyFDTJZTFTWTXKEO-UHFFFAOYSA-N
XLogP4.85
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 54.85
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

(3S)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-methylpiperidine-3-carboxamide
CID 99970113
1-[(2,6-dichlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide
CID 43920631
(3S)-1-[(2-chlorophenyl)methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 93491132
N-(2-aminoethyl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119916674
1-[(2,6-dichlorophenyl)methyl]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43923016
(3S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide
CID 99970124
(3R)-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 93491780
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 93491779
N-(2-benzylsulfanylethyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43920746
(3S)-1-(4-fluorophenyl)sulfonyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
CID 39969578
(3R)-3-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-1,3-dicarboxamide
CID 97454873
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45006705

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide (CID 43922708) is 1-[(2,6-dichlorophenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide is O=C(NCCSCc1ccco1)C1CCCN(Cc2c(Cl)cccc2Cl)C1.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide?
The InChIKey is FDTJZTFTWTXKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O2S/c21-18-6-1-7-19(22)17(18)13-24-9-2-4-15(12-24)20(25)23-8-11-27-14-16-5-3-10-26-16/h1,3,5-7,10,15H,2,4,8-9,11-14H2,(H,23,25).
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide?
1-[(2,6-dichlorophenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide has a molecular weight of 427.40 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 43922708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).