4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methoxypiperazine-2-carboxamide

C25H22ClF3N6O3S — CID 123548413

About 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methoxypiperazine-2-carboxamide

4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methoxypiperazine-2-carboxamide (PubChem CID 123548413) has the molecular formula C25H22ClF3N6O3S and a molecular weight of 579.00 g/mol. Its IUPAC name is 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methoxypiperazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methoxypiperazine-2-carboxamide
• PubChem CID: 123548413
• Molecular Formula: C25H22ClF3N6O3S
• Molecular Weight: 579.00 g/mol
• Exact Mass: 578.11
• IUPAC Name: 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methoxypiperazine-2-carboxamide
• SMILES: CONC(=O)C1CN(C2=NC(=O)C(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)S2)CCN1
• InChI: InChI=1S/C25H22ClF3N6O3S/c1-38-33-22(36)19-13-34(7-6-30-19)24-32-23(37)21(39-24)9-14-2-5-20-16(8-14)11-31-35(20)12-15-3-4-17(26)10-18(15)25(27,28)29/h2-5,8-11,19,30H,6-7,12-13H2,1H3,(H,33,36)
• InChIKey: CSWBCSYFAODELQ-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 100.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.00
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methoxypiperazine-2-carboxamide?

The IUPAC name of 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methoxypiperazine-2-carboxamide (CID 123548413) is 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methoxypiperazine-2-carboxamide.

What is the SMILES notation for 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methoxypiperazine-2-carboxamide?

The canonical SMILES for 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methoxypiperazine-2-carboxamide is CONC(=O)C1CN(C2=NC(=O)C(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)S2)CCN1.

What is the InChIKey of 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methoxypiperazine-2-carboxamide?

The InChIKey is CSWBCSYFAODELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N6O3S/c1-38-33-22(36)19-13-34(7-6-30-19)24-32-23(37)21(39-24)9-14-2-5-20-16(8-14)11-31-35(20)12-15-3-4-17(26)10-18(15)25(27,28)29/h2-5,8-11,19,30H,6-7,12-13H2,1H3,(H,33,36).

What are the key properties of 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methoxypiperazine-2-carboxamide?

4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methoxypiperazine-2-carboxamide has a molecular weight of 579.00 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methoxypiperazine-2-carboxamide is sourced from PubChem (CID 123548413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).