1-[2-benzylsulfanyl-6-(4-chlorophenyl)-5-cyanopyrimidin-4-yl]piperidine-4-carboxamide

C24H22ClN5OS — CID 71524884

IUPAC1-[2-benzylsulfanyl-6-(4-chlorophenyl)-5-cyanopyrimidin-4-yl]piperidine-4-carboxamide
SMILESN#Cc1c(-c2ccc(Cl)cc2)nc(SCc2ccccc2)nc1N1CCC(C(N)=O)CC1
InChIInChI=1S/C24H22ClN5OS/c25-19-8-6-17(7-9-19)21-20(14-26)23(30-12-10-18(11-13-30)22(27)31)29-24(28-21)32-15-16-4-2-1-3-5-16/h1-9,18H,10-13,15H2,(H2,27,31)
InChIKeyAEWGLALGGBEYLG-UHFFFAOYSA-N
MW463.99 g/mol
LogP4.66
Rot. Bonds6

About 1-[2-benzylsulfanyl-6-(4-chlorophenyl)-5-cyanopyrimidin-4-yl]piperidine-4-carboxamide

1-[2-benzylsulfanyl-6-(4-chlorophenyl)-5-cyanopyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 71524884) has the molecular formula C24H22ClN5OS and a molecular weight of 463.99 g/mol. Its IUPAC name is 1-[2-benzylsulfanyl-6-(4-chlorophenyl)-5-cyanopyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-benzylsulfanyl-6-(4-chlorophenyl)-5-cyanopyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID71524884
Molecular FormulaC24H22ClN5OS
Molecular Weight463.99 g/mol
Exact Mass463.12
IUPAC Name1-[2-benzylsulfanyl-6-(4-chlorophenyl)-5-cyanopyrimidin-4-yl]piperidine-4-carboxamide
SMILESN#Cc1c(-c2ccc(Cl)cc2)nc(SCc2ccccc2)nc1N1CCC(C(N)=O)CC1
InChIInChI=1S/C24H22ClN5OS/c25-19-8-6-17(7-9-19)21-20(14-26)23(30-12-10-18(11-13-30)22(27)31)29-24(28-21)32-15-16-4-2-1-3-5-16/h1-9,18H,10-13,15H2,(H2,27,31)
InChIKeyAEWGLALGGBEYLG-UHFFFAOYSA-N
XLogP4.66
TPSA95.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-benzylsulfanyl-6-(4-chlorophenyl)-5-cyanopyrimidin-4-yl]piperidine-4-carboxamide 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-[2-benzylsulfanyl-6-(4-chlorophenyl)-5-cyanopyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-benzylsulfanyl-6-(4-chlorophenyl)-5-cyanopyrimidin-4-yl]piperidine-4-carboxamide (CID 71524884) is 1-[2-benzylsulfanyl-6-(4-chlorophenyl)-5-cyanopyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-benzylsulfanyl-6-(4-chlorophenyl)-5-cyanopyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-benzylsulfanyl-6-(4-chlorophenyl)-5-cyanopyrimidin-4-yl]piperidine-4-carboxamide is N#Cc1c(-c2ccc(Cl)cc2)nc(SCc2ccccc2)nc1N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[2-benzylsulfanyl-6-(4-chlorophenyl)-5-cyanopyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is AEWGLALGGBEYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5OS/c25-19-8-6-17(7-9-19)21-20(14-26)23(30-12-10-18(11-13-30)22(27)31)29-24(28-21)32-15-16-4-2-1-3-5-16/h1-9,18H,10-13,15H2,(H2,27,31).
What are the key properties of 1-[2-benzylsulfanyl-6-(4-chlorophenyl)-5-cyanopyrimidin-4-yl]piperidine-4-carboxamide?
1-[2-benzylsulfanyl-6-(4-chlorophenyl)-5-cyanopyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 463.99 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-benzylsulfanyl-6-(4-chlorophenyl)-5-cyanopyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 71524884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).