3-[5-[4-(cyclobutylmethyl)-5-[2-(trifluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]sulfanylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid

C25H26F6N4O3S2 — CID 163463002

About 3-[5-[4-(cyclobutylmethyl)-5-[2-(trifluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]sulfanylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid

3-[5-[4-(cyclobutylmethyl)-5-[2-(trifluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]sulfanylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 163463002) has the molecular formula C25H26F6N4O3S2 and a molecular weight of 608.63 g/mol. Its IUPAC name is 3-[5-[4-(cyclobutylmethyl)-5-[2-(trifluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]sulfanylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[5-[4-(cyclobutylmethyl)-5-[2-(trifluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]sulfanylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 163463002
• Molecular Formula: C25H26F6N4O3S2
• Molecular Weight: 608.63 g/mol
• Exact Mass: 608.14
• IUPAC Name: 3-[5-[4-(cyclobutylmethyl)-5-[2-(trifluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]sulfanylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: C[C@H](NSc1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCC2)c(C(F)(F)F)c1)C(F)(F)F
• InChI: InChI=1S/C25H26F6N4O3S2/c1-12(24(26,27)28)35-40-14-7-8-15(16(10-14)25(29,30)31)19-17(9-13-5-4-6-13)32-21(39-19)20-34-33-18(38-20)11-23(2,3)22(36)37/h7-8,10,12-13,35H,4-6,9,11H2,1-3H3,(H,36,37)/t12-/m0/s1
• InChIKey: BQFCQDGCKBDWBB-LBPRGKRZSA-N
• XLogP: 7.42
• TPSA: 101.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.63
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(cyclobutylmethyl)-5-[2-(trifluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]sulfanylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[5-[4-(cyclobutylmethyl)-5-[2-(trifluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]sulfanylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (CID 163463002) is 3-[5-[4-(cyclobutylmethyl)-5-[2-(trifluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]sulfanylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[5-[4-(cyclobutylmethyl)-5-[2-(trifluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]sulfanylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[5-[4-(cyclobutylmethyl)-5-[2-(trifluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]sulfanylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is C[C@H](NSc1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCC2)c(C(F)(F)F)c1)C(F)(F)F.

What is the InChIKey of 3-[5-[4-(cyclobutylmethyl)-5-[2-(trifluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]sulfanylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is BQFCQDGCKBDWBB-LBPRGKRZSA-N. The full InChI is InChI=1S/C25H26F6N4O3S2/c1-12(24(26,27)28)35-40-14-7-8-15(16(10-14)25(29,30)31)19-17(9-13-5-4-6-13)32-21(39-19)20-34-33-18(38-20)11-23(2,3)22(36)37/h7-8,10,12-13,35H,4-6,9,11H2,1-3H3,(H,36,37)/t12-/m0/s1.

What are the key properties of 3-[5-[4-(cyclobutylmethyl)-5-[2-(trifluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]sulfanylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?

3-[5-[4-(cyclobutylmethyl)-5-[2-(trifluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]sulfanylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 608.63 g/mol, XLogP of 7.42, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-(cyclobutylmethyl)-5-[2-(trifluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]sulfanylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 163463002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).