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

C23H26F3N3O4S — CID 24861035

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

(2S)-2-amino-2-[5-[4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol (PubChem CID 24861035) has the molecular formula C23H26F3N3O4S and a molecular weight of 497.54 g/mol. Its IUPAC name is (2S)-2-amino-2-[5-[4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-amino-2-[5-[4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
• PubChem CID: 24861035
• Molecular Formula: C23H26F3N3O4S
• Molecular Weight: 497.54 g/mol
• Exact Mass: 497.16
• IUPAC Name: (2S)-2-amino-2-[5-[4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
• SMILES: COc1ccccc1CCOCCOc1ccc(-c2nnc([C@@](C)(N)CO)s2)cc1C(F)(F)F
• InChI: InChI=1S/C23H26F3N3O4S/c1-22(27,14-30)21-29-28-20(34-21)16-7-8-19(17(13-16)23(24,25)26)33-12-11-32-10-9-15-5-3-4-6-18(15)31-2/h3-8,13,30H,9-12,14,27H2,1-2H3/t22-/m0/s1
• InChIKey: DOBZPWGTLPZURJ-QFIPXVFZSA-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 (2S)-2-amino-2-[5-[4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?

The IUPAC name of (2S)-2-amino-2-[5-[4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol (CID 24861035) is (2S)-2-amino-2-[5-[4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol.

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

The canonical SMILES for (2S)-2-amino-2-[5-[4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol is COc1ccccc1CCOCCOc1ccc(-c2nnc([C@@](C)(N)CO)s2)cc1C(F)(F)F.

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

The InChIKey is DOBZPWGTLPZURJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H26F3N3O4S/c1-22(27,14-30)21-29-28-20(34-21)16-7-8-19(17(13-16)23(24,25)26)33-12-11-32-10-9-15-5-3-4-6-18(15)31-2/h3-8,13,30H,9-12,14,27H2,1-2H3/t22-/m0/s1.

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

(2S)-2-amino-2-[5-[4-[2-[2-(2-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 (2S)-2-amino-2-[5-[4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol is sourced from PubChem (CID 24861035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).