2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C23H23N5O2S2 — CID 35687860

IUPAC2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3nccs3)n2-c2ccccc2C(C)C)cc1
InChIInChI=1S/C23H23N5O2S2/c1-15(2)18-6-4-5-7-19(18)28-21(16-8-10-17(30-3)11-9-16)26-27-23(28)32-14-20(29)25-22-24-12-13-31-22/h4-13,15H,14H2,1-3H3,(H,24,25,29)
InChIKeyPMEURSAASZHFAF-UHFFFAOYSA-N
MW465.60 g/mol
LogP5.25
Rot. Bonds8

About 2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 35687860) has the molecular formula C23H23N5O2S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID35687860
Molecular FormulaC23H23N5O2S2
Molecular Weight465.60 g/mol
Exact Mass465.13
IUPAC Name2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3nccs3)n2-c2ccccc2C(C)C)cc1
InChIInChI=1S/C23H23N5O2S2/c1-15(2)18-6-4-5-7-19(18)28-21(16-8-10-17(30-3)11-9-16)26-27-23(28)32-14-20(29)25-22-24-12-13-31-22/h4-13,15H,14H2,1-3H3,(H,24,25,29)
InChIKeyPMEURSAASZHFAF-UHFFFAOYSA-N
XLogP5.25
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 23823173
N-ethyl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2601634
2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 43812865
N-benzhydryl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23996295
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 1206717
2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 66522012
N-cyclopentyl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2418029
2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2365192
2-[[4-(2-methoxyethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 3184387
2-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 35688032
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23903327
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 1136268

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 35687860) is 2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is COc1ccc(-c2nnc(SCC(=O)Nc3nccs3)n2-c2ccccc2C(C)C)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is PMEURSAASZHFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S2/c1-15(2)18-6-4-5-7-19(18)28-21(16-8-10-17(30-3)11-9-16)26-27-23(28)32-14-20(29)25-22-24-12-13-31-22/h4-13,15H,14H2,1-3H3,(H,24,25,29).
What are the key properties of 2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 465.60 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 35687860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).