N-(5-tert-butyl-2-methoxyphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C22H26N4O2S2 — CID 33479733

About N-(5-tert-butyl-2-methoxyphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(5-tert-butyl-2-methoxyphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 33479733) has the molecular formula C22H26N4O2S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methoxyphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-tert-butyl-2-methoxyphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 33479733
• Molecular Formula: C22H26N4O2S2
• Molecular Weight: 442.61 g/mol
• Exact Mass: 442.15
• IUPAC Name: N-(5-tert-butyl-2-methoxyphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: COc1ccc(C(C)(C)C)cc1NC(=O)CSc1nnc(-c2cccs2)n1C1CC1
• InChI: InChI=1S/C22H26N4O2S2/c1-22(2,3)14-7-10-17(28-4)16(12-14)23-19(27)13-30-21-25-24-20(18-6-5-11-29-18)26(21)15-8-9-15/h5-7,10-12,15H,8-9,13H2,1-4H3,(H,23,27)
• InChIKey: RZTNRRWOAVQKIC-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.61
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(5-tert-butyl-2-methoxyphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 33479733) is N-(5-tert-butyl-2-methoxyphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(5-tert-butyl-2-methoxyphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is COc1ccc(C(C)(C)C)cc1NC(=O)CSc1nnc(-c2cccs2)n1C1CC1.

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

The InChIKey is RZTNRRWOAVQKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S2/c1-22(2,3)14-7-10-17(28-4)16(12-14)23-19(27)13-30-21-25-24-20(18-6-5-11-29-18)26(21)15-8-9-15/h5-7,10-12,15H,8-9,13H2,1-4H3,(H,23,27).

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

N-(5-tert-butyl-2-methoxyphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 442.61 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-tert-butyl-2-methoxyphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 33479733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).