2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone

C18H19Cl2N3OS — CID 18456364

IUPAC2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
SMILESCc1cc(SCC(=O)N2CCN(c3ccncc3)CC2)c(Cl)cc1Cl
InChIInChI=1S/C18H19Cl2N3OS/c1-13-10-17(16(20)11-15(13)19)25-12-18(24)23-8-6-22(7-9-23)14-2-4-21-5-3-14/h2-5,10-11H,6-9,12H2,1H3
InChIKeyBKOQAMCCTSQIHK-UHFFFAOYSA-N
MW396.34 g/mol
LogP4.14
Rot. Bonds4

About 2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone

2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone (PubChem CID 18456364) has the molecular formula C18H19Cl2N3OS and a molecular weight of 396.34 g/mol. Its IUPAC name is 2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
PubChem CID18456364
Molecular FormulaC18H19Cl2N3OS
Molecular Weight396.34 g/mol
Exact Mass395.06
IUPAC Name2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
SMILESCc1cc(SCC(=O)N2CCN(c3ccncc3)CC2)c(Cl)cc1Cl
InChIInChI=1S/C18H19Cl2N3OS/c1-13-10-17(16(20)11-15(13)19)25-12-18(24)23-8-6-22(7-9-23)14-2-4-21-5-3-14/h2-5,10-11H,6-9,12H2,1H3
InChIKeyBKOQAMCCTSQIHK-UHFFFAOYSA-N
XLogP4.14
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 9254790
2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 4993335
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide
CID 9255143
3,4-dimethyl-N-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]benzamide
CID 9254212
N-benzyl-2-[4-[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetamide
CID 3745301
2-(3,5-dimethylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 9048338
2-(2,5-dichlorophenyl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 2117372
1,3-dimethyl-6-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]pyrimidine-2,4-dione
CID 53001255
3-amino-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 22945719
2-(2-chlorophenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 9254024
2-(2,4-dimethylphenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 2664059
4-chloro-N-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]pyridine-2-carboxamide
CID 9255619

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone (CID 18456364) is 2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone is Cc1cc(SCC(=O)N2CCN(c3ccncc3)CC2)c(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone?
The InChIKey is BKOQAMCCTSQIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3OS/c1-13-10-17(16(20)11-15(13)19)25-12-18(24)23-8-6-22(7-9-23)14-2-4-21-5-3-14/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of 2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone?
2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone has a molecular weight of 396.34 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 18456364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).