2-[[4-(2,4-dimethylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H27N5O3S2 — CID 1431538

IUPAC2-[[4-(2,4-dimethylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(N)=O)nnc2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)c1
InChIInChI=1S/C23H27N5O3S2/c1-16-6-11-20(17(2)14-16)28-22(25-26-23(28)32-15-21(24)29)18-7-9-19(10-8-18)33(30,31)27-12-4-3-5-13-27/h6-11,14H,3-5,12-13,15H2,1-2H3,(H2,24,29)
InChIKeyCGIRIMAQFCOUKP-UHFFFAOYSA-N
MW485.64 g/mol
LogP3.30
Rot. Bonds7

About 2-[[4-(2,4-dimethylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-(2,4-dimethylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1431538) has the molecular formula C23H27N5O3S2 and a molecular weight of 485.64 g/mol. Its IUPAC name is 2-[[4-(2,4-dimethylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(2,4-dimethylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1431538
Molecular FormulaC23H27N5O3S2
Molecular Weight485.64 g/mol
Exact Mass485.16
IUPAC Name2-[[4-(2,4-dimethylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(N)=O)nnc2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)c1
InChIInChI=1S/C23H27N5O3S2/c1-16-6-11-20(17(2)14-16)28-22(25-26-23(28)32-15-21(24)29)18-7-9-19(10-8-18)33(30,31)27-12-4-3-5-13-27/h6-11,14H,3-5,12-13,15H2,1-2H3,(H2,24,29)
InChIKeyCGIRIMAQFCOUKP-UHFFFAOYSA-N
XLogP3.30
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(2,4-dimethylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-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 2-[[4-(2,4-dimethylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(2,4-dimethylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1431538) is 2-[[4-(2,4-dimethylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(2,4-dimethylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(2,4-dimethylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(N)=O)nnc2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)c1.
What is the InChIKey of 2-[[4-(2,4-dimethylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CGIRIMAQFCOUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S2/c1-16-6-11-20(17(2)14-16)28-22(25-26-23(28)32-15-21(24)29)18-7-9-19(10-8-18)33(30,31)27-12-4-3-5-13-27/h6-11,14H,3-5,12-13,15H2,1-2H3,(H2,24,29).
What are the key properties of 2-[[4-(2,4-dimethylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-(2,4-dimethylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 485.64 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-dimethylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1431538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).