2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide

C18H22ClN3OS — CID 174163552

IUPAC2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide
SMILESCS/C=C/CNC(=O)N1CCC(C)CC1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C18H22ClN3OS/c1-13-6-8-22(18(23)21-7-3-9-24-2)17(10-13)14-4-5-15(12-20)16(19)11-14/h3-5,9,11,13,17H,6-8,10H2,1-2H3,(H,21,23)/b9-3+
InChIKeyGNBHZHBPDVWDJV-YCRREMRBSA-N
MW363.91 g/mol
LogP4.57
Rot. Bonds4

About 2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide

2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide (PubChem CID 174163552) has the molecular formula C18H22ClN3OS and a molecular weight of 363.91 g/mol. Its IUPAC name is 2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide
PubChem CID174163552
Molecular FormulaC18H22ClN3OS
Molecular Weight363.91 g/mol
Exact Mass363.12
IUPAC Name2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide
SMILESCS/C=C/CNC(=O)N1CCC(C)CC1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C18H22ClN3OS/c1-13-6-8-22(18(23)21-7-3-9-24-2)17(10-13)14-4-5-15(12-20)16(19)11-14/h3-5,9,11,13,17H,6-8,10H2,1-2H3,(H,21,23)/b9-3+
InChIKeyGNBHZHBPDVWDJV-YCRREMRBSA-N
XLogP4.57
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.91
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide?
The IUPAC name of 2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide (CID 174163552) is 2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide?
The canonical SMILES for 2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide is CS/C=C/CNC(=O)N1CCC(C)CC1c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide?
The InChIKey is GNBHZHBPDVWDJV-YCRREMRBSA-N. The full InChI is InChI=1S/C18H22ClN3OS/c1-13-6-8-22(18(23)21-7-3-9-24-2)17(10-13)14-4-5-15(12-20)16(19)11-14/h3-5,9,11,13,17H,6-8,10H2,1-2H3,(H,21,23)/b9-3+.
What are the key properties of 2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide?
2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide has a molecular weight of 363.91 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide is sourced from PubChem (CID 174163552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).