2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C24H22N6O3S — CID 2410624

IUPAC2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nnc2-c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C24H22N6O3S/c1-3-32-17-10-8-16(9-11-17)30-23(19-13-25-20-7-5-4-6-18(19)20)27-28-24(30)34-14-22(31)26-21-12-15(2)33-29-21/h4-13,25H,3,14H2,1-2H3,(H,26,29,31)
InChIKeyMYQHMINLHQDETO-UHFFFAOYSA-N
MW474.55 g/mol
LogP4.84
Rot. Bonds8

About 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 2410624) has the molecular formula C24H22N6O3S and a molecular weight of 474.55 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID2410624
Molecular FormulaC24H22N6O3S
Molecular Weight474.55 g/mol
Exact Mass474.15
IUPAC Name2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nnc2-c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C24H22N6O3S/c1-3-32-17-10-8-16(9-11-17)30-23(19-13-25-20-7-5-4-6-18(19)20)27-28-24(30)34-14-22(31)26-21-12-15(2)33-29-21/h4-13,25H,3,14H2,1-2H3,(H,26,29,31)
InChIKeyMYQHMINLHQDETO-UHFFFAOYSA-N
XLogP4.84
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 2410624) is 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nnc2-c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is MYQHMINLHQDETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3S/c1-3-32-17-10-8-16(9-11-17)30-23(19-13-25-20-7-5-4-6-18(19)20)27-28-24(30)34-14-22(31)26-21-12-15(2)33-29-21/h4-13,25H,3,14H2,1-2H3,(H,26,29,31).
What are the key properties of 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 474.55 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 2410624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).