3-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-1,3-dicarboxamide

C16H22ClN3O2S — CID 70742198

IUPAC3-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-1,3-dicarboxamide
SMILESNC(=O)N1CCCC(C(=O)NCCSCc2cccc(Cl)c2)C1
InChIInChI=1S/C16H22ClN3O2S/c17-14-5-1-3-12(9-14)11-23-8-6-19-15(21)13-4-2-7-20(10-13)16(18)22/h1,3,5,9,13H,2,4,6-8,10-11H2,(H2,18,22)(H,19,21)
InChIKeyYLZUJQSAVXHRCQ-UHFFFAOYSA-N
MW355.89 g/mol
LogP2.48
Rot. Bonds6

About 3-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-1,3-dicarboxamide

3-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-1,3-dicarboxamide (PubChem CID 70742198) has the molecular formula C16H22ClN3O2S and a molecular weight of 355.89 g/mol. Its IUPAC name is 3-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-1,3-dicarboxamide
PubChem CID70742198
Molecular FormulaC16H22ClN3O2S
Molecular Weight355.89 g/mol
Exact Mass355.11
IUPAC Name3-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-1,3-dicarboxamide
SMILESNC(=O)N1CCCC(C(=O)NCCSCc2cccc(Cl)c2)C1
InChIInChI=1S/C16H22ClN3O2S/c17-14-5-1-3-12(9-14)11-23-8-6-19-15(21)13-4-2-7-20(10-13)16(18)22/h1,3,5,9,13H,2,4,6-8,10-11H2,(H2,18,22)(H,19,21)
InChIKeyYLZUJQSAVXHRCQ-UHFFFAOYSA-N
XLogP2.48
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]cyclopentanecarboxamide
CID 100773197
N-(2-aminoethyl)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxamide
CID 119479747
(3R)-3-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]piperidine-1,3-dicarboxamide
CID 97145050
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 133189420
(3R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802323
(3S)-3-N-[2-(3,5-dichlorophenyl)ethyl]piperidine-1,3-dicarboxamide
CID 95160101
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 72931407
3-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]piperidine-1,3-dicarboxamide
CID 70769016
(3S)-3-N-[2-(4-chlorophenyl)ethyl]piperidine-1,3-dicarboxamide
CID 9081950
(3R)-3-N-[2-(4-chlorophenyl)ethyl]piperidine-1,3-dicarboxamide
CID 9081948
(3R)-1-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 99970102
1-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 45012752

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-1,3-dicarboxamide?
The IUPAC name of 3-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-1,3-dicarboxamide (CID 70742198) is 3-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-1,3-dicarboxamide?
The canonical SMILES for 3-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-1,3-dicarboxamide is NC(=O)N1CCCC(C(=O)NCCSCc2cccc(Cl)c2)C1.
What is the InChIKey of 3-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-1,3-dicarboxamide?
The InChIKey is YLZUJQSAVXHRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2S/c17-14-5-1-3-12(9-14)11-23-8-6-19-15(21)13-4-2-7-20(10-13)16(18)22/h1,3,5,9,13H,2,4,6-8,10-11H2,(H2,18,22)(H,19,21).
What are the key properties of 3-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-1,3-dicarboxamide?
3-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-1,3-dicarboxamide has a molecular weight of 355.89 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-1,3-dicarboxamide is sourced from PubChem (CID 70742198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).