N-(3,4-dimethoxyphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C24H22N4O4S2 — CID 3613069

About N-(3,4-dimethoxyphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(3,4-dimethoxyphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 3613069) has the molecular formula C24H22N4O4S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethoxyphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 3613069
• Molecular Formula: C24H22N4O4S2
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.11
• IUPAC Name: N-(3,4-dimethoxyphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: COc1ccc(NC(=O)CSc2nnc(Nc3ccc(Oc4ccccc4)cc3)s2)cc1OC
• InChI: InChI=1S/C24H22N4O4S2/c1-30-20-13-10-17(14-21(20)31-2)25-22(29)15-33-24-28-27-23(34-24)26-16-8-11-19(12-9-16)32-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,25,29)(H,26,27)
• InChIKey: DLQZZPSPTNJEKX-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 94.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 3613069) is N-(3,4-dimethoxyphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nnc(Nc3ccc(Oc4ccccc4)cc3)s2)cc1OC.

What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is DLQZZPSPTNJEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S2/c1-30-20-13-10-17(14-21(20)31-2)25-22(29)15-33-24-28-27-23(34-24)26-16-8-11-19(12-9-16)32-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,25,29)(H,26,27).

What are the key properties of N-(3,4-dimethoxyphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-(3,4-dimethoxyphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 494.60 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethoxyphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3613069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).