2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one

C28H30F3N5O2S — CID 67240527

About 2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one

2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 67240527) has the molecular formula C28H30F3N5O2S and a molecular weight of 557.64 g/mol. Its IUPAC name is 2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 67240527
• Molecular Formula: C28H30F3N5O2S
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.21
• IUPAC Name: 2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
• SMILES: C[C@@H]1CN(C2=NC(=O)C(=Cc3ccc4c(cnn4Cc4ccc(C(C)(C)O)cc4C(F)(F)F)c3)S2)C[C@H](C)N1
• InChI: InChI=1S/C28H30F3N5O2S/c1-16-13-35(14-17(2)33-16)26-34-25(37)24(39-26)10-18-5-8-23-20(9-18)12-32-36(23)15-19-6-7-21(27(3,4)38)11-22(19)28(29,30)31/h5-12,16-17,33,38H,13-15H2,1-4H3/t16-,17+
• InChIKey: NJGDTHWWFDLXIC-CALCHBBNSA-N
• XLogP: 4.98
• TPSA: 82.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of 2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (CID 67240527) is 2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

What is the SMILES notation for 2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

The canonical SMILES for 2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is C[C@@H]1CN(C2=NC(=O)C(=Cc3ccc4c(cnn4Cc4ccc(C(C)(C)O)cc4C(F)(F)F)c3)S2)C[C@H](C)N1.

What is the InChIKey of 2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

The InChIKey is NJGDTHWWFDLXIC-CALCHBBNSA-N. The full InChI is InChI=1S/C28H30F3N5O2S/c1-16-13-35(14-17(2)33-16)26-34-25(37)24(39-26)10-18-5-8-23-20(9-18)12-32-36(23)15-19-6-7-21(27(3,4)38)11-22(19)28(29,30)31/h5-12,16-17,33,38H,13-15H2,1-4H3/t16-,17+.

What are the key properties of 2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 557.64 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 67240527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).