N-[(1S)-1-[4-(4-methoxyphenyl)-5-(1,3-thiazol-5-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide

C32H30N6O2S2 — CID 156789172

About N-[(1S)-1-[4-(4-methoxyphenyl)-5-(1,3-thiazol-5-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide

N-[(1S)-1-[4-(4-methoxyphenyl)-5-(1,3-thiazol-5-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide (PubChem CID 156789172) has the molecular formula C32H30N6O2S2 and a molecular weight of 594.77 g/mol. Its IUPAC name is N-[(1S)-1-[4-(4-methoxyphenyl)-5-(1,3-thiazol-5-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-(4-methoxyphenyl)-5-(1,3-thiazol-5-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide
• PubChem CID: 156789172
• Molecular Formula: C32H30N6O2S2
• Molecular Weight: 594.77 g/mol
• Exact Mass: 594.19
• IUPAC Name: N-[(1S)-1-[4-(4-methoxyphenyl)-5-(1,3-thiazol-5-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide
• SMILES: COc1ccc(-n2c(SCc3cncs3)nnc2[C@H](Cc2ccccc2)NC(=O)Cc2c(C)[nH]c3ccccc23)cc1
• InChI: InChI=1S/C32H30N6O2S2/c1-21-27(26-10-6-7-11-28(26)34-21)17-30(39)35-29(16-22-8-4-3-5-9-22)31-36-37-32(41-19-25-18-33-20-42-25)38(31)23-12-14-24(40-2)15-13-23/h3-15,18,20,29,34H,16-17,19H2,1-2H3,(H,35,39)/t29-/m0/s1
• InChIKey: SZWBFWMZQZAWHZ-LJAQVGFWSA-N
• XLogP: 6.46
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.77
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(4-methoxyphenyl)-5-(1,3-thiazol-5-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide?

The IUPAC name of N-[(1S)-1-[4-(4-methoxyphenyl)-5-(1,3-thiazol-5-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide (CID 156789172) is N-[(1S)-1-[4-(4-methoxyphenyl)-5-(1,3-thiazol-5-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[(1S)-1-[4-(4-methoxyphenyl)-5-(1,3-thiazol-5-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide?

The canonical SMILES for N-[(1S)-1-[4-(4-methoxyphenyl)-5-(1,3-thiazol-5-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide is COc1ccc(-n2c(SCc3cncs3)nnc2[C@H](Cc2ccccc2)NC(=O)Cc2c(C)[nH]c3ccccc23)cc1.

What is the InChIKey of N-[(1S)-1-[4-(4-methoxyphenyl)-5-(1,3-thiazol-5-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide?

The InChIKey is SZWBFWMZQZAWHZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H30N6O2S2/c1-21-27(26-10-6-7-11-28(26)34-21)17-30(39)35-29(16-22-8-4-3-5-9-22)31-36-37-32(41-19-25-18-33-20-42-25)38(31)23-12-14-24(40-2)15-13-23/h3-15,18,20,29,34H,16-17,19H2,1-2H3,(H,35,39)/t29-/m0/s1.

What are the key properties of N-[(1S)-1-[4-(4-methoxyphenyl)-5-(1,3-thiazol-5-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide?

N-[(1S)-1-[4-(4-methoxyphenyl)-5-(1,3-thiazol-5-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide has a molecular weight of 594.77 g/mol, XLogP of 6.46, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-(4-methoxyphenyl)-5-(1,3-thiazol-5-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide is sourced from PubChem (CID 156789172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).