2-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide

C18H22ClN3OS — CID 170718612

IUPAC2-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide
SMILESCS/C=C/CNC(=O)N1CCC(C)CC1c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C18H22ClN3OS/c1-13-4-6-22(18(23)21-5-3-7-24-2)17(8-13)15-9-14(12-20)10-16(19)11-15/h3,7,9-11,13,17H,4-6,8H2,1-2H3,(H,21,23)/b7-3+
InChIKeySXNFFWLIUILGLN-XVNBXDOJSA-N
MW363.91 g/mol
LogP4.57
Rot. Bonds4

About 2-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide

2-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide (PubChem CID 170718612) has the molecular formula C18H22ClN3OS and a molecular weight of 363.91 g/mol. Its IUPAC name is 2-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide
PubChem CID170718612
Molecular FormulaC18H22ClN3OS
Molecular Weight363.91 g/mol
Exact Mass363.12
IUPAC Name2-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide
SMILESCS/C=C/CNC(=O)N1CCC(C)CC1c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C18H22ClN3OS/c1-13-4-6-22(18(23)21-5-3-7-24-2)17(8-13)15-9-14(12-20)10-16(19)11-15/h3,7,9-11,13,17H,4-6,8H2,1-2H3,(H,21,23)/b7-3+
InChIKeySXNFFWLIUILGLN-XVNBXDOJSA-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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Related Compounds

4-(3-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 118720159
4-(4-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 118720162
4-(2-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 118720163
N-[1-(3-chlorophenyl)propyl]-3-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 72129324
4-[[(S)-(3-chlorophenyl)-cyclohexylmethyl]amino]piperidine-1-carboxamide
CID 97323720
4-(aminomethyl)-N-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-4-fluoropiperidine-1-carboxamide
CID 170581028
(2S,4R)-2-(3-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide
CID 170718462
(2R,4S)-2-(3-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide
CID 170718680
2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]piperidine-1-carboxamide
CID 170718722
(2S,4R)-2-(3-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide
CID 174201154
(2R,4S)-2-(3-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide
CID 174202404
N-[1-(3-chloro-4-fluorophenyl)ethyl]thiomorpholine-4-carboxamide
CID 60580693

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide?
The IUPAC name of 2-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide (CID 170718612) is 2-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide.
What is the SMILES notation for 2-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide?
The canonical SMILES for 2-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide is CS/C=C/CNC(=O)N1CCC(C)CC1c1cc(Cl)cc(C#N)c1.
What is the InChIKey of 2-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide?
The InChIKey is SXNFFWLIUILGLN-XVNBXDOJSA-N. The full InChI is InChI=1S/C18H22ClN3OS/c1-13-4-6-22(18(23)21-5-3-7-24-2)17(8-13)15-9-14(12-20)10-16(19)11-15/h3,7,9-11,13,17H,4-6,8H2,1-2H3,(H,21,23)/b7-3+.
What are the key properties of 2-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide?
2-(3-chloro-5-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-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide is sourced from PubChem (CID 170718612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).