2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide

C31H34ClN5O3S2 — CID 23792755

IUPAC2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2C(C)C)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C31H34ClN5O3S2/c1-21(2)25-9-5-6-10-27(25)37-30(23-12-14-24(32)15-13-23)34-35-31(37)41-20-29(38)33-26-16-11-22(3)19-28(26)42(39,40)36-17-7-4-8-18-36/h5-6,9-16,19,21H,4,7-8,17-18,20H2,1-3H3,(H,33,38)
InChIKeyJORBHZUDGHADRT-UHFFFAOYSA-N
MW624.23 g/mol
LogP6.92
Rot. Bonds9

About 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide

2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 23792755) has the molecular formula C31H34ClN5O3S2 and a molecular weight of 624.23 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID23792755
Molecular FormulaC31H34ClN5O3S2
Molecular Weight624.23 g/mol
Exact Mass623.18
IUPAC Name2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2C(C)C)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C31H34ClN5O3S2/c1-21(2)25-9-5-6-10-27(25)37-30(23-12-14-24(32)15-13-23)34-35-31(37)41-20-29(38)33-26-16-11-22(3)19-28(26)42(39,40)36-17-7-4-8-18-36/h5-6,9-16,19,21H,4,7-8,17-18,20H2,1-3H3,(H,33,38)
InChIKeyJORBHZUDGHADRT-UHFFFAOYSA-N
XLogP6.92
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.23
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2464163
2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide
CID 135813516
2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2600055
N-(5-chloro-2-methylphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16526569
2-[[5-(2,4-dichlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 23993605
2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide
CID 43071553
3-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51477169
2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2448554
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 126107768
N-(2,3-dichlorophenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16526599
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2045262
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 16541072

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide (CID 23792755) is 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2C(C)C)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is JORBHZUDGHADRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O3S2/c1-21(2)25-9-5-6-10-27(25)37-30(23-12-14-24(32)15-13-23)34-35-31(37)41-20-29(38)33-26-16-11-22(3)19-28(26)42(39,40)36-17-7-4-8-18-36/h5-6,9-16,19,21H,4,7-8,17-18,20H2,1-3H3,(H,33,38).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide?
2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 624.23 g/mol, XLogP of 6.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 23792755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).