1-[4-(3-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone

C17H18ClN3OS — CID 2197758

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
SMILESO=C(CSc1ccccn1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H18ClN3OS/c18-14-4-3-5-15(12-14)20-8-10-21(11-9-20)17(22)13-23-16-6-1-2-7-19-16/h1-7,12H,8-11,13H2
InChIKeyJNVCCIMUCXGAMA-UHFFFAOYSA-N
MW347.87 g/mol
LogP3.18
Rot. Bonds4

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone (PubChem CID 2197758) has the molecular formula C17H18ClN3OS and a molecular weight of 347.87 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
PubChem CID2197758
Molecular FormulaC17H18ClN3OS
Molecular Weight347.87 g/mol
Exact Mass347.09
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
SMILESO=C(CSc1ccccn1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H18ClN3OS/c18-14-4-3-5-15(12-14)20-8-10-21(11-9-20)17(22)13-23-16-6-1-2-7-19-16/h1-7,12H,8-11,13H2
InChIKeyJNVCCIMUCXGAMA-UHFFFAOYSA-N
XLogP3.18
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone
CID 52559891
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 7753218
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 8809778
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 55345654
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(2,6-dichlorophenyl)methylsulfanyl]ethanone
CID 126180006
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[3-(2-methylphenoxy)pyrazin-2-yl]sulfanylethanone
CID 53130155
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 40673779
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60607638
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone (CID 2197758) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone is O=C(CSc1ccccn1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone?
The InChIKey is JNVCCIMUCXGAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS/c18-14-4-3-5-15(12-14)20-8-10-21(11-9-20)17(22)13-23-16-6-1-2-7-19-16/h1-7,12H,8-11,13H2.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone?
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone has a molecular weight of 347.87 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone is sourced from PubChem (CID 2197758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).