(3S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide

C16H22Cl2N2OS — CID 99970124

IUPAC(3S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide
SMILESCN1CCC[C@H](C(=O)NCCSCc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C16H22Cl2N2OS/c1-20-8-3-4-12(10-20)16(21)19-7-9-22-11-13-14(17)5-2-6-15(13)18/h2,5-6,12H,3-4,7-11H2,1H3,(H,19,21)/t12-/m0/s1
InChIKeyVZFOFTUBCYGLEX-LBPRGKRZSA-N
MW361.34 g/mol
LogP3.68
Rot. Bonds6

About (3S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide

(3S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide (PubChem CID 99970124) has the molecular formula C16H22Cl2N2OS and a molecular weight of 361.34 g/mol. Its IUPAC name is (3S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide
PubChem CID99970124
Molecular FormulaC16H22Cl2N2OS
Molecular Weight361.34 g/mol
Exact Mass360.08
IUPAC Name(3S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide
SMILESCN1CCC[C@H](C(=O)NCCSCc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C16H22Cl2N2OS/c1-20-8-3-4-12(10-20)16(21)19-7-9-22-11-13-14(17)5-2-6-15(13)18/h2,5-6,12H,3-4,7-11H2,1H3,(H,19,21)/t12-/m0/s1
InChIKeyVZFOFTUBCYGLEX-LBPRGKRZSA-N
XLogP3.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 53.68
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

(3R)-1-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 99970102
1-methyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 132650320
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133167972
(3S)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-methylpiperidine-3-carboxamide
CID 99970113
1-[(2,6-dichlorophenyl)methyl]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43923016
(3R)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 98054404
1-(benzenesulfonyl)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 133167748
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 92642404
1-[(2,6-dichlorophenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
CID 43922708
(3R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802325
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 100610014
(3S)-1-[(2-chlorophenyl)methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 93491132

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide (CID 99970124) is (3S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide is CN1CCC[C@H](C(=O)NCCSCc2c(Cl)cccc2Cl)C1.
What is the InChIKey of (3S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide?
The InChIKey is VZFOFTUBCYGLEX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22Cl2N2OS/c1-20-8-3-4-12(10-20)16(21)19-7-9-22-11-13-14(17)5-2-6-15(13)18/h2,5-6,12H,3-4,7-11H2,1H3,(H,19,21)/t12-/m0/s1.
What are the key properties of (3S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide?
(3S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide has a molecular weight of 361.34 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide is sourced from PubChem (CID 99970124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).