1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone

C19H18ClFN2O2S — CID 33141216

IUPAC1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
SMILESO=C(CSc1ccc(F)cc1)N1CCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H18ClFN2O2S/c20-15-3-1-2-14(12-15)19(25)23-10-8-22(9-11-23)18(24)13-26-17-6-4-16(21)5-7-17/h1-7,12H,8-11,13H2
InChIKeyDPVWYFVNTLJWFN-UHFFFAOYSA-N
MW392.88 g/mol
LogP3.56
Rot. Bonds4

About 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone

1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone (PubChem CID 33141216) has the molecular formula C19H18ClFN2O2S and a molecular weight of 392.88 g/mol. Its IUPAC name is 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
PubChem CID33141216
Molecular FormulaC19H18ClFN2O2S
Molecular Weight392.88 g/mol
Exact Mass392.08
IUPAC Name1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
SMILESO=C(CSc1ccc(F)cc1)N1CCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H18ClFN2O2S/c20-15-3-1-2-14(12-15)19(25)23-10-8-22(9-11-23)18(24)13-26-17-6-4-16(21)5-7-17/h1-7,12H,8-11,13H2
InChIKeyDPVWYFVNTLJWFN-UHFFFAOYSA-N
XLogP3.56
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone 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 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone?
The IUPAC name of 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone (CID 33141216) is 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone?
The canonical SMILES for 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone is O=C(CSc1ccc(F)cc1)N1CCN(C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone?
The InChIKey is DPVWYFVNTLJWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O2S/c20-15-3-1-2-14(12-15)19(25)23-10-8-22(9-11-23)18(24)13-26-17-6-4-16(21)5-7-17/h1-7,12H,8-11,13H2.
What are the key properties of 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone?
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone has a molecular weight of 392.88 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone is sourced from PubChem (CID 33141216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).