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

C17H18ClN3OS — CID 977376

IUPAC1-[4-(4-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
SMILESO=C(CSc1ccccn1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H18ClN3OS/c18-14-4-6-15(7-5-14)20-9-11-21(12-10-20)17(22)13-23-16-3-1-2-8-19-16/h1-8H,9-13H2
InChIKeyVFUAIMGIUFIBRM-UHFFFAOYSA-N
MW347.87 g/mol
LogP3.18
Rot. Bonds4

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

1-[4-(4-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone (PubChem CID 977376) has the molecular formula C17H18ClN3OS and a molecular weight of 347.87 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
PubChem CID977376
Molecular FormulaC17H18ClN3OS
Molecular Weight347.87 g/mol
Exact Mass347.09
IUPAC Name1-[4-(4-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
SMILESO=C(CSc1ccccn1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H18ClN3OS/c18-14-4-6-15(7-5-14)20-9-11-21(12-10-20)17(22)13-23-16-3-1-2-8-19-16/h1-8H,9-13H2
InChIKeyVFUAIMGIUFIBRM-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

3-(4-Chlorophenyl)-2-pyridin-3-yl-1,3-thiazolidin-4-one
CID 2731884
N-ethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide
CID 2342406
3-(3-Chlorophenyl)-2-pyridin-2-yl-1,3-thiazolidin-4-one
CID 3239346
3-(3,4-Dichlorophenyl)-2-pyridin-2-yl-1,3-thiazolidin-4-one
CID 5014373
N-(3-Chlorophenyl)-2-{2-oxo-1H,2H,3H-pyrido[2,3-B][1,4]thiazin-1-YL}acetamide
CID 20889981
3-(4-chlorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 1085916
N-(4-chloro-2-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341260
N-cyclohexyl-N-ethyl-2-pyridin-2-ylsulfanylacetamide
CID 2343430
2-(2-Pyridylthio)-1-[4-(2-(2-pyridylthio)acetyl)piperazinyl]ethan-1-one
CID 647080
2-(3-Chloro-pyridin-2-ylsulfanyl)-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-ethanone
CID 24900571
2-(5-Chloro-pyridin-2-ylsulfanyl)-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-ethanone
CID 24900572
N-(3,4-difluorophenyl)-1-[(2-pyridinylthio)acetyl]-3-piperidinamine
CID 24794316

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone (CID 977376) is 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone is O=C(CSc1ccccn1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone?
The InChIKey is VFUAIMGIUFIBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS/c18-14-4-6-15(7-5-14)20-9-11-21(12-10-20)17(22)13-23-16-3-1-2-8-19-16/h1-8H,9-13H2.
What are the key properties of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone?
1-[4-(4-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-(4-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone is sourced from PubChem (CID 977376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).