2-(2-chlorophenyl)sulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride

C18H21Cl2N3OS — CID 120730039

IUPAC2-(2-chlorophenyl)sulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride
SMILESCC(Sc1ccccc1Cl)C(=O)N1CCNCC1c1cccnc1.Cl
InChIInChI=1S/C18H20ClN3OS.ClH/c1-13(24-17-7-3-2-6-15(17)19)18(23)22-10-9-21-12-16(22)14-5-4-8-20-11-14;/h2-8,11,13,16,21H,9-10,12H2,1H3;1H
InChIKeyZUBQPCZYQFWPDS-UHFFFAOYSA-N
MW398.36 g/mol
LogP3.81
Rot. Bonds4

About 2-(2-chlorophenyl)sulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride

2-(2-chlorophenyl)sulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride (PubChem CID 120730039) has the molecular formula C18H21Cl2N3OS and a molecular weight of 398.36 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride
PubChem CID120730039
Molecular FormulaC18H21Cl2N3OS
Molecular Weight398.36 g/mol
Exact Mass397.08
IUPAC Name2-(2-chlorophenyl)sulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride
SMILESCC(Sc1ccccc1Cl)C(=O)N1CCNCC1c1cccnc1.Cl
InChIInChI=1S/C18H20ClN3OS.ClH/c1-13(24-17-7-3-2-6-15(17)19)18(23)22-10-9-21-12-16(22)14-5-4-8-20-11-14;/h2-8,11,13,16,21H,9-10,12H2,1H3;1H
InChIKeyZUBQPCZYQFWPDS-UHFFFAOYSA-N
XLogP3.81
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-5-methylphenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120732044
2-ethyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120731770
2-methyl-3-phenylsulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120730946
3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731237
N-[(2S)-1-oxo-1-(2-pyridin-3-ylpiperazin-1-yl)propan-2-yl]cyclohexanecarboxamide
CID 120731000
2-(2-chloro-4-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120728927
(2-pyridin-3-ylpiperazin-1-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone;hydrochloride
CID 120730545
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-pyridin-3-ylpropan-1-one
CID 120738127
3-phenyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731691
(3-chloro-4-pyridinyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120730350
(5-chloropyrimidin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120729438
4-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 120729213

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride (CID 120730039) is 2-(2-chlorophenyl)sulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride is CC(Sc1ccccc1Cl)C(=O)N1CCNCC1c1cccnc1.Cl.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride?
The InChIKey is ZUBQPCZYQFWPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3OS.ClH/c1-13(24-17-7-3-2-6-15(17)19)18(23)22-10-9-21-12-16(22)14-5-4-8-20-11-14;/h2-8,11,13,16,21H,9-10,12H2,1H3;1H.
What are the key properties of 2-(2-chlorophenyl)sulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride?
2-(2-chlorophenyl)sulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride has a molecular weight of 398.36 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)sulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 120730039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).