3-[1-(2-chlorobenzoyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide

C19H25ClN2O4S — CID 91913416

IUPAC3-[1-(2-chlorobenzoyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESO=C(CCC1CCN(C(=O)c2ccccc2Cl)CC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H25ClN2O4S/c20-17-4-2-1-3-16(17)19(24)22-10-7-14(8-11-22)5-6-18(23)21-15-9-12-27(25,26)13-15/h1-4,14-15H,5-13H2,(H,21,23)
InChIKeyJVADHZIDMVGHMH-UHFFFAOYSA-N
MW412.94 g/mol
LogP2.28
Rot. Bonds5

About 3-[1-(2-chlorobenzoyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide

3-[1-(2-chlorobenzoyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 91913416) has the molecular formula C19H25ClN2O4S and a molecular weight of 412.94 g/mol. Its IUPAC name is 3-[1-(2-chlorobenzoyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-[1-(2-chlorobenzoyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID91913416
Molecular FormulaC19H25ClN2O4S
Molecular Weight412.94 g/mol
Exact Mass412.12
IUPAC Name3-[1-(2-chlorobenzoyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESO=C(CCC1CCN(C(=O)c2ccccc2Cl)CC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H25ClN2O4S/c20-17-4-2-1-3-16(17)19(24)22-10-7-14(8-11-22)5-6-18(23)21-15-9-12-27(25,26)13-15/h1-4,14-15H,5-13H2,(H,21,23)
InChIKeyJVADHZIDMVGHMH-UHFFFAOYSA-N
XLogP2.28
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-(2-chlorobenzoyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide 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-[1-(2-chlorobenzoyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-[1-(2-chlorobenzoyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 91913416) is 3-[1-(2-chlorobenzoyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-[1-(2-chlorobenzoyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-[1-(2-chlorobenzoyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide is O=C(CCC1CCN(C(=O)c2ccccc2Cl)CC1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[1-(2-chlorobenzoyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is JVADHZIDMVGHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O4S/c20-17-4-2-1-3-16(17)19(24)22-10-7-14(8-11-22)5-6-18(23)21-15-9-12-27(25,26)13-15/h1-4,14-15H,5-13H2,(H,21,23).
What are the key properties of 3-[1-(2-chlorobenzoyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide?
3-[1-(2-chlorobenzoyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 412.94 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorobenzoyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 91913416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).