2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one

C17H24ClNOS — CID 112778810

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
SMILESCC1CC(C)CN(C(=O)C(C)SCc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H24ClNOS/c1-12-8-13(2)10-19(9-12)17(20)14(3)21-11-15-4-6-16(18)7-5-15/h4-7,12-14H,8-11H2,1-3H3
InChIKeySBSNZIRQHBIAGD-UHFFFAOYSA-N
MW325.90 g/mol
LogP4.47
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one

2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one (PubChem CID 112778810) has the molecular formula C17H24ClNOS and a molecular weight of 325.90 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
PubChem CID112778810
Molecular FormulaC17H24ClNOS
Molecular Weight325.90 g/mol
Exact Mass325.13
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
SMILESCC1CC(C)CN(C(=O)C(C)SCc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H24ClNOS/c1-12-8-13(2)10-19(9-12)17(20)14(3)21-11-15-4-6-16(18)7-5-15/h4-7,12-14H,8-11H2,1-3H3
InChIKeySBSNZIRQHBIAGD-UHFFFAOYSA-N
XLogP4.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.90
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118776
2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112778818
(2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 92662149
2-[(4-chlorophenyl)methylsulfanyl]-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]propan-1-one;formic acid
CID 154912823
4-chloro-N-[(2S)-1-(3,5-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 43002401
ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate
CID 20542836
2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 78851465
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 26058523
1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 119167574
(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 8743851
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-benzylsulfanylpropan-1-one;hydrochloride
CID 120749077
2-[(4-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)propan-1-one
CID 115569366

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one (CID 112778810) is 2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one is CC1CC(C)CN(C(=O)C(C)SCc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one?
The InChIKey is SBSNZIRQHBIAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNOS/c1-12-8-13(2)10-19(9-12)17(20)14(3)21-11-15-4-6-16(18)7-5-15/h4-7,12-14H,8-11H2,1-3H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one?
2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one has a molecular weight of 325.90 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 112778810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).