N-(4-tert-butylphenyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide

C23H24N4OS2 — CID 983881

About N-(4-tert-butylphenyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide

N-(4-tert-butylphenyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide (PubChem CID 983881) has the molecular formula C23H24N4OS2 and a molecular weight of 436.61 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide
• PubChem CID: 983881
• Molecular Formula: C23H24N4OS2
• Molecular Weight: 436.61 g/mol
• Exact Mass: 436.14
• IUPAC Name: N-(4-tert-butylphenyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide
• SMILES: CC(C)(C)c1ccc(NC(=O)CCSc2nnc3scc(-c4ccccc4)n23)cc1
• InChI: InChI=1S/C23H24N4OS2/c1-23(2,3)17-9-11-18(12-10-17)24-20(28)13-14-29-21-25-26-22-27(21)19(15-30-22)16-7-5-4-6-8-16/h4-12,15H,13-14H2,1-3H3,(H,24,28)
• InChIKey: UXNPDVDDMCEXRS-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 59.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.61
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide?

The IUPAC name of N-(4-tert-butylphenyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide (CID 983881) is N-(4-tert-butylphenyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide?

The canonical SMILES for N-(4-tert-butylphenyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide is CC(C)(C)c1ccc(NC(=O)CCSc2nnc3scc(-c4ccccc4)n23)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide?

The InChIKey is UXNPDVDDMCEXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS2/c1-23(2,3)17-9-11-18(12-10-17)24-20(28)13-14-29-21-25-26-22-27(21)19(15-30-22)16-7-5-4-6-8-16/h4-12,15H,13-14H2,1-3H3,(H,24,28).

What are the key properties of N-(4-tert-butylphenyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide?

N-(4-tert-butylphenyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide has a molecular weight of 436.61 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 983881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).