(2S)-3-methyl-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]hexan-2-amine

C26H32F3N3O2S — CID 143622009

About (2S)-3-methyl-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]hexan-2-amine

(2S)-3-methyl-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]hexan-2-amine (PubChem CID 143622009) has the molecular formula C26H32F3N3O2S and a molecular weight of 507.62 g/mol. Its IUPAC name is (2S)-3-methyl-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]hexan-2-amine.

Molecular Properties

• Compound Name: (2S)-3-methyl-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]hexan-2-amine
• PubChem CID: 143622009
• Molecular Formula: C26H32F3N3O2S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.22
• IUPAC Name: (2S)-3-methyl-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]hexan-2-amine
• SMILES: CCCC(C)[C@](C)(N)c1nnc(-c2ccc(OCCOCCc3ccccc3)c(C(F)(F)F)c2)s1
• InChI: InChI=1S/C26H32F3N3O2S/c1-4-8-18(2)25(3,30)24-32-31-23(35-24)20-11-12-22(21(17-20)26(27,28)29)34-16-15-33-14-13-19-9-6-5-7-10-19/h5-7,9-12,17-18H,4,8,13-16,30H2,1-3H3/t18?,25-/m0/s1
• InChIKey: GXNHZSCIYPOQSJ-LYIYLXCWSA-N
• XLogP: 6.47
• TPSA: 70.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
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)-3-methyl-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]hexan-2-amine?

The IUPAC name of (2S)-3-methyl-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]hexan-2-amine (CID 143622009) is (2S)-3-methyl-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]hexan-2-amine.

What is the SMILES notation for (2S)-3-methyl-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]hexan-2-amine?

The canonical SMILES for (2S)-3-methyl-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]hexan-2-amine is CCCC(C)[C@](C)(N)c1nnc(-c2ccc(OCCOCCc3ccccc3)c(C(F)(F)F)c2)s1.

What is the InChIKey of (2S)-3-methyl-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]hexan-2-amine?

The InChIKey is GXNHZSCIYPOQSJ-LYIYLXCWSA-N. The full InChI is InChI=1S/C26H32F3N3O2S/c1-4-8-18(2)25(3,30)24-32-31-23(35-24)20-11-12-22(21(17-20)26(27,28)29)34-16-15-33-14-13-19-9-6-5-7-10-19/h5-7,9-12,17-18H,4,8,13-16,30H2,1-3H3/t18?,25-/m0/s1.

What are the key properties of (2S)-3-methyl-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]hexan-2-amine?

(2S)-3-methyl-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]hexan-2-amine has a molecular weight of 507.62 g/mol, XLogP of 6.47, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]hexan-2-amine is sourced from PubChem (CID 143622009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).