1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one

C15H21ClN2OS — CID 107022223

IUPAC1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one
SMILESCC(C)C(S)C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H21ClN2OS/c1-11(2)14(20)15(19)18-9-7-17(8-10-18)13-5-3-12(16)4-6-13/h3-6,11,14,20H,7-10H2,1-2H3
InChIKeyBQWQDMNUXVZRSE-UHFFFAOYSA-N
MW312.87 g/mol
LogP2.94
Rot. Bonds3

About 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one

1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one (PubChem CID 107022223) has the molecular formula C15H21ClN2OS and a molecular weight of 312.87 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one
PubChem CID107022223
Molecular FormulaC15H21ClN2OS
Molecular Weight312.87 g/mol
Exact Mass312.11
IUPAC Name1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one
SMILESCC(C)C(S)C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H21ClN2OS/c1-11(2)14(20)15(19)18-9-7-17(8-10-18)13-5-3-12(16)4-6-13/h3-6,11,14,20H,7-10H2,1-2H3
InChIKeyBQWQDMNUXVZRSE-UHFFFAOYSA-N
XLogP2.94
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 15786018
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 10668383
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(oxan-4-yl)propan-1-one
CID 75389640
4-chloro-N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112763187
2-chloro-N-[1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55969914
2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 46055863
4-chloro-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 1055951
[4-(4-chlorophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 2169854
1-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one
CID 90253989
1-[4-[4-(1-sulfanylethyl)phenyl]piperazin-1-yl]ethanone
CID 163789596
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3-chlorophenyl)sulfanylpropan-1-one
CID 10644381
(2S)-2-(4-chloroanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 25351776

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one?
The IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one (CID 107022223) is 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one is CC(C)C(S)C(=O)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one?
The InChIKey is BQWQDMNUXVZRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2OS/c1-11(2)14(20)15(19)18-9-7-17(8-10-18)13-5-3-12(16)4-6-13/h3-6,11,14,20H,7-10H2,1-2H3.
What are the key properties of 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one?
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one has a molecular weight of 312.87 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one is sourced from PubChem (CID 107022223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).