N-(4-methylphenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H28N6OS — CID 1034591

IUPACN-(4-methylphenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2CCN2CCCCC2)cc1
InChIInChI=1S/C23H28N6OS/c1-18-7-9-20(10-8-18)25-21(30)17-31-23-27-26-22(19-6-5-11-24-16-19)29(23)15-14-28-12-3-2-4-13-28/h5-11,16H,2-4,12-15,17H2,1H3,(H,25,30)
InChIKeyWWXXUMWRGBUFPX-UHFFFAOYSA-N
MW436.59 g/mol
LogP3.87
Rot. Bonds8

About N-(4-methylphenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-methylphenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1034591) has the molecular formula C23H28N6OS and a molecular weight of 436.59 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1034591
Molecular FormulaC23H28N6OS
Molecular Weight436.59 g/mol
Exact Mass436.20
IUPAC NameN-(4-methylphenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2CCN2CCCCC2)cc1
InChIInChI=1S/C23H28N6OS/c1-18-7-9-20(10-8-18)25-21(30)17-31-23-27-26-22(19-6-5-11-24-16-19)29(23)15-14-28-12-3-2-4-13-28/h5-11,16H,2-4,12-15,17H2,1H3,(H,25,30)
InChIKeyWWXXUMWRGBUFPX-UHFFFAOYSA-N
XLogP3.87
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-methylphenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide 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 N-(4-methylphenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-methylphenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1034591) is N-(4-methylphenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2CCN2CCCCC2)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WWXXUMWRGBUFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6OS/c1-18-7-9-20(10-8-18)25-21(30)17-31-23-27-26-22(19-6-5-11-24-16-19)29(23)15-14-28-12-3-2-4-13-28/h5-11,16H,2-4,12-15,17H2,1H3,(H,25,30).
What are the key properties of N-(4-methylphenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-methylphenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 436.59 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1034591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).