3-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

C19H22ClN3OS — CID 4988117

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCSCc1ccccc1Cl)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H22ClN3OS/c20-17-6-2-1-5-16(17)15-25-14-8-19(24)23-12-10-22(11-13-23)18-7-3-4-9-21-18/h1-7,9H,8,10-15H2
InChIKeySTJPUACLRGZEDZ-UHFFFAOYSA-N
MW375.93 g/mol
LogP3.71
Rot. Bonds6

About 3-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

3-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 4988117) has the molecular formula C19H22ClN3OS and a molecular weight of 375.93 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID4988117
Molecular FormulaC19H22ClN3OS
Molecular Weight375.93 g/mol
Exact Mass375.12
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCSCc1ccccc1Cl)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H22ClN3OS/c20-17-6-2-1-5-16(17)15-25-14-8-19(24)23-12-10-22(11-13-23)18-7-3-4-9-21-18/h1-7,9H,8,10-15H2
InChIKeySTJPUACLRGZEDZ-UHFFFAOYSA-N
XLogP3.71
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.93
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (CID 4988117) is 3-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is O=C(CCSCc1ccccc1Cl)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is STJPUACLRGZEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3OS/c20-17-6-2-1-5-16(17)15-25-14-8-19(24)23-12-10-22(11-13-23)18-7-3-4-9-21-18/h1-7,9H,8,10-15H2.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
3-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 375.93 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 4988117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).