(2S)-2-amino-2-[5-[3-methyl-4-[6-[3-(trifluoromethyl)phenyl]hexoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol

C25H30F3N3O2S — CID 71129748

About (2S)-2-amino-2-[5-[3-methyl-4-[6-[3-(trifluoromethyl)phenyl]hexoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol

(2S)-2-amino-2-[5-[3-methyl-4-[6-[3-(trifluoromethyl)phenyl]hexoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol (PubChem CID 71129748) has the molecular formula C25H30F3N3O2S and a molecular weight of 493.60 g/mol. Its IUPAC name is (2S)-2-amino-2-[5-[3-methyl-4-[6-[3-(trifluoromethyl)phenyl]hexoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-amino-2-[5-[3-methyl-4-[6-[3-(trifluoromethyl)phenyl]hexoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
• PubChem CID: 71129748
• Molecular Formula: C25H30F3N3O2S
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.20
• IUPAC Name: (2S)-2-amino-2-[5-[3-methyl-4-[6-[3-(trifluoromethyl)phenyl]hexoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
• SMILES: Cc1cc(-c2nnc([C@@](C)(N)CO)s2)ccc1OCCCCCCc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H30F3N3O2S/c1-17-14-19(22-30-31-23(34-22)24(2,29)16-32)11-12-21(17)33-13-6-4-3-5-8-18-9-7-10-20(15-18)25(26,27)28/h7,9-12,14-15,32H,3-6,8,13,16,29H2,1-2H3/t24-/m0/s1
• InChIKey: FUEAUNZZPNJFBE-DEOSSOPVSA-N
• XLogP: 5.88
• TPSA: 81.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[3-methyl-4-[6-[3-(trifluoromethyl)phenyl]hexoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?

The IUPAC name of (2S)-2-amino-2-[5-[3-methyl-4-[6-[3-(trifluoromethyl)phenyl]hexoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol (CID 71129748) is (2S)-2-amino-2-[5-[3-methyl-4-[6-[3-(trifluoromethyl)phenyl]hexoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol.

What is the SMILES notation for (2S)-2-amino-2-[5-[3-methyl-4-[6-[3-(trifluoromethyl)phenyl]hexoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?

The canonical SMILES for (2S)-2-amino-2-[5-[3-methyl-4-[6-[3-(trifluoromethyl)phenyl]hexoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol is Cc1cc(-c2nnc([C@@](C)(N)CO)s2)ccc1OCCCCCCc1cccc(C(F)(F)F)c1.

What is the InChIKey of (2S)-2-amino-2-[5-[3-methyl-4-[6-[3-(trifluoromethyl)phenyl]hexoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?

The InChIKey is FUEAUNZZPNJFBE-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H30F3N3O2S/c1-17-14-19(22-30-31-23(34-22)24(2,29)16-32)11-12-21(17)33-13-6-4-3-5-8-18-9-7-10-20(15-18)25(26,27)28/h7,9-12,14-15,32H,3-6,8,13,16,29H2,1-2H3/t24-/m0/s1.

What are the key properties of (2S)-2-amino-2-[5-[3-methyl-4-[6-[3-(trifluoromethyl)phenyl]hexoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?

(2S)-2-amino-2-[5-[3-methyl-4-[6-[3-(trifluoromethyl)phenyl]hexoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol has a molecular weight of 493.60 g/mol, XLogP of 5.88, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-2-[5-[3-methyl-4-[6-[3-(trifluoromethyl)phenyl]hexoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol is sourced from PubChem (CID 71129748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).