3-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one

C20H27ClN2O2S — CID 112767179

IUPAC3-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCSc1ccc(Cl)cc1)N1CCC(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C20H27ClN2O2S/c21-17-4-6-18(7-5-17)26-15-10-19(24)22-13-8-16(9-14-22)20(25)23-11-2-1-3-12-23/h4-7,16H,1-3,8-15H2
InChIKeyKJTAANLSXOATMU-UHFFFAOYSA-N
MW394.97 g/mol
LogP4.07
Rot. Bonds5

About 3-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one

3-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one (PubChem CID 112767179) has the molecular formula C20H27ClN2O2S and a molecular weight of 394.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
PubChem CID112767179
Molecular FormulaC20H27ClN2O2S
Molecular Weight394.97 g/mol
Exact Mass394.15
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCSc1ccc(Cl)cc1)N1CCC(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C20H27ClN2O2S/c21-17-4-6-18(7-5-17)26-15-10-19(24)22-13-8-16(9-14-22)20(25)23-11-2-1-3-12-23/h4-7,16H,1-3,8-15H2
InChIKeyKJTAANLSXOATMU-UHFFFAOYSA-N
XLogP4.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.97
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-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-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one (CID 112767179) is 3-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one is O=C(CCSc1ccc(Cl)cc1)N1CCC(C(=O)N2CCCCC2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one?
The InChIKey is KJTAANLSXOATMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2S/c21-17-4-6-18(7-5-17)26-15-10-19(24)22-13-8-16(9-14-22)20(25)23-11-2-1-3-12-23/h4-7,16H,1-3,8-15H2.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one?
3-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one has a molecular weight of 394.97 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 112767179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).