2-amino-2-[5-[4-[2-[2-(4-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol

C23H26F3N3O4S — CID 68537212

About 2-amino-2-[5-[4-[2-[2-(4-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol

2-amino-2-[5-[4-[2-[2-(4-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol (PubChem CID 68537212) has the molecular formula C23H26F3N3O4S and a molecular weight of 497.54 g/mol. Its IUPAC name is 2-amino-2-[5-[4-[2-[2-(4-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: 2-amino-2-[5-[4-[2-[2-(4-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
• PubChem CID: 68537212
• Molecular Formula: C23H26F3N3O4S
• Molecular Weight: 497.54 g/mol
• Exact Mass: 497.16
• IUPAC Name: 2-amino-2-[5-[4-[2-[2-(4-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
• SMILES: COc1ccc(CCOCCOc2ccc(-c3nnc(C(C)(N)CO)s3)cc2C(F)(F)F)cc1
• InChI: InChI=1S/C23H26F3N3O4S/c1-22(27,14-30)21-29-28-20(34-21)16-5-8-19(18(13-16)23(24,25)26)33-12-11-32-10-9-15-3-6-17(31-2)7-4-15/h3-8,13,30H,9-12,14,27H2,1-2H3
• InChIKey: OQGZMDAEKRENIW-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 99.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.54
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
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-amino-2-[5-[4-[2-[2-(4-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?

The IUPAC name of 2-amino-2-[5-[4-[2-[2-(4-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol (CID 68537212) is 2-amino-2-[5-[4-[2-[2-(4-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol.

What is the SMILES notation for 2-amino-2-[5-[4-[2-[2-(4-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?

The canonical SMILES for 2-amino-2-[5-[4-[2-[2-(4-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol is COc1ccc(CCOCCOc2ccc(-c3nnc(C(C)(N)CO)s3)cc2C(F)(F)F)cc1.

What is the InChIKey of 2-amino-2-[5-[4-[2-[2-(4-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?

The InChIKey is OQGZMDAEKRENIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O4S/c1-22(27,14-30)21-29-28-20(34-21)16-5-8-19(18(13-16)23(24,25)26)33-12-11-32-10-9-15-3-6-17(31-2)7-4-15/h3-8,13,30H,9-12,14,27H2,1-2H3.

What are the key properties of 2-amino-2-[5-[4-[2-[2-(4-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?

2-amino-2-[5-[4-[2-[2-(4-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol has a molecular weight of 497.54 g/mol, XLogP of 4.04, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-[5-[4-[2-[2-(4-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol is sourced from PubChem (CID 68537212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).