2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide

C22H26N4O2S3 — CID 55400881

About 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide

2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide (PubChem CID 55400881) has the molecular formula C22H26N4O2S3 and a molecular weight of 474.68 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
• PubChem CID: 55400881
• Molecular Formula: C22H26N4O2S3
• Molecular Weight: 474.68 g/mol
• Exact Mass: 474.12
• IUPAC Name: 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
• SMILES: COc1ccc(CSc2nnc(SCC(=O)NCCCN(C)c3ccccc3)s2)cc1
• InChI: InChI=1S/C22H26N4O2S3/c1-26(18-7-4-3-5-8-18)14-6-13-23-20(27)16-30-22-25-24-21(31-22)29-15-17-9-11-19(28-2)12-10-17/h3-5,7-12H,6,13-16H2,1-2H3,(H,23,27)
• InChIKey: LHZDGCIZPFNNJO-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.68
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide?

The IUPAC name of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide (CID 55400881) is 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide.

What is the SMILES notation for 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide?

The canonical SMILES for 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide is COc1ccc(CSc2nnc(SCC(=O)NCCCN(C)c3ccccc3)s2)cc1.

What is the InChIKey of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide?

The InChIKey is LHZDGCIZPFNNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S3/c1-26(18-7-4-3-5-8-18)14-6-13-23-20(27)16-30-22-25-24-21(31-22)29-15-17-9-11-19(28-2)12-10-17/h3-5,7-12H,6,13-16H2,1-2H3,(H,23,27).

What are the key properties of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide?

2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide has a molecular weight of 474.68 g/mol, XLogP of 4.57, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide is sourced from PubChem (CID 55400881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).