N-tert-butyl-2-(4-methoxyphenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide

C30H33N5O3S — CID 3181958

About N-tert-butyl-2-(4-methoxyphenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide

N-tert-butyl-2-(4-methoxyphenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide (PubChem CID 3181958) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is N-tert-butyl-2-(4-methoxyphenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-(4-methoxyphenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide
• PubChem CID: 3181958
• Molecular Formula: C30H33N5O3S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.23
• IUPAC Name: N-tert-butyl-2-(4-methoxyphenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide
• SMILES: COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CSc2nnc(-c3ccccc3)n2C)c2ccccc2)cc1
• InChI: InChI=1S/C30H33N5O3S/c1-30(2,3)31-28(37)26(21-16-18-24(38-5)19-17-21)35(23-14-10-7-11-15-23)25(36)20-39-29-33-32-27(34(29)4)22-12-8-6-9-13-22/h6-19,26H,20H2,1-5H3,(H,31,37)
• InChIKey: OYZBGVVNVGWKLI-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(4-methoxyphenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide?

The IUPAC name of N-tert-butyl-2-(4-methoxyphenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide (CID 3181958) is N-tert-butyl-2-(4-methoxyphenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide.

What is the SMILES notation for N-tert-butyl-2-(4-methoxyphenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide?

The canonical SMILES for N-tert-butyl-2-(4-methoxyphenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide is COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CSc2nnc(-c3ccccc3)n2C)c2ccccc2)cc1.

What is the InChIKey of N-tert-butyl-2-(4-methoxyphenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide?

The InChIKey is OYZBGVVNVGWKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3S/c1-30(2,3)31-28(37)26(21-16-18-24(38-5)19-17-21)35(23-14-10-7-11-15-23)25(36)20-39-29-33-32-27(34(29)4)22-12-8-6-9-13-22/h6-19,26H,20H2,1-5H3,(H,31,37).

What are the key properties of N-tert-butyl-2-(4-methoxyphenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide?

N-tert-butyl-2-(4-methoxyphenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide has a molecular weight of 543.69 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-(4-methoxyphenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide is sourced from PubChem (CID 3181958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).