2-(4-chlorophenyl)sulfanyl-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone

C17H20ClN3OS — CID 70756196

IUPAC2-(4-chlorophenyl)sulfanyl-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
SMILESCn1ccnc1C1CCCN(C(=O)CSc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H20ClN3OS/c1-20-10-8-19-17(20)13-3-2-9-21(11-13)16(22)12-23-15-6-4-14(18)5-7-15/h4-8,10,13H,2-3,9,11-12H2,1H3
InChIKeyPKOARSCJDCJFSP-UHFFFAOYSA-N
MW349.89 g/mol
LogP3.57
Rot. Bonds4

About 2-(4-chlorophenyl)sulfanyl-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone

2-(4-chlorophenyl)sulfanyl-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone (PubChem CID 70756196) has the molecular formula C17H20ClN3OS and a molecular weight of 349.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
PubChem CID70756196
Molecular FormulaC17H20ClN3OS
Molecular Weight349.89 g/mol
Exact Mass349.10
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
SMILESCn1ccnc1C1CCCN(C(=O)CSc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H20ClN3OS/c1-20-10-8-19-17(20)13-3-2-9-21(11-13)16(22)12-23-15-6-4-14(18)5-7-15/h4-8,10,13H,2-3,9,11-12H2,1H3
InChIKeyPKOARSCJDCJFSP-UHFFFAOYSA-N
XLogP3.57
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.89
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-aminopiperidin-1-yl)-2-(4-chlorophenyl)sulfanylethanone
CID 119379820
2-(2,3-difluorophenyl)-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
CID 70747806
1-[(3S)-3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(3-methylsulfanylphenyl)ethanone
CID 96577965
2-(4-methoxyphenyl)-1-[(3R)-3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
CID 96573896
(3-chloro-4-pyrrolidin-1-ylphenyl)-[3-(1-methylimidazol-2-yl)piperidin-1-yl]methanone
CID 72877246
2-(3,4-dimethylphenoxy)-1-[(3R)-3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
CID 96575262
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
CID 125156941
1-[(3R)-3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
CID 125162266
2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-1-[(3S)-3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
CID 98371643
(6-chloro-2H-chromen-3-yl)-[(3S)-3-(1-methylimidazol-2-yl)piperidin-1-yl]methanone
CID 96577008
3-[2-[(3R)-3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 96574064
1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
CID 42892883

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone (CID 70756196) is 2-(4-chlorophenyl)sulfanyl-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone is Cn1ccnc1C1CCCN(C(=O)CSc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone?
The InChIKey is PKOARSCJDCJFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3OS/c1-20-10-8-19-17(20)13-3-2-9-21(11-13)16(22)12-23-15-6-4-14(18)5-7-15/h4-8,10,13H,2-3,9,11-12H2,1H3.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone?
2-(4-chlorophenyl)sulfanyl-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone has a molecular weight of 349.89 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 70756196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).