5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(1,4-diazepan-1-yl)-1,3-thiazol-4-one

C25H21F6N5OS — CID 86654565

About 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(1,4-diazepan-1-yl)-1,3-thiazol-4-one

5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(1,4-diazepan-1-yl)-1,3-thiazol-4-one (PubChem CID 86654565) has the molecular formula C25H21F6N5OS and a molecular weight of 553.53 g/mol. Its IUPAC name is 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(1,4-diazepan-1-yl)-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(1,4-diazepan-1-yl)-1,3-thiazol-4-one
• PubChem CID: 86654565
• Molecular Formula: C25H21F6N5OS
• Molecular Weight: 553.53 g/mol
• Exact Mass: 553.14
• IUPAC Name: 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(1,4-diazepan-1-yl)-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCCNCC2)SC1=Cc1ccc2c(cnn2Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1
• InChI: InChI=1S/C25H21F6N5OS/c26-24(27,28)18-4-3-16(19(12-18)25(29,30)31)14-36-20-5-2-15(10-17(20)13-33-36)11-21-22(37)34-23(38-21)35-8-1-6-32-7-9-35/h2-5,10-13,32H,1,6-9,14H2
• InChIKey: JDHBLEGOKDOKAL-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 62.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.53
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(1,4-diazepan-1-yl)-1,3-thiazol-4-one?

The IUPAC name of 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(1,4-diazepan-1-yl)-1,3-thiazol-4-one (CID 86654565) is 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(1,4-diazepan-1-yl)-1,3-thiazol-4-one.

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

The canonical SMILES for 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(1,4-diazepan-1-yl)-1,3-thiazol-4-one is O=C1N=C(N2CCCNCC2)SC1=Cc1ccc2c(cnn2Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1.

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

The InChIKey is JDHBLEGOKDOKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N5OS/c26-24(27,28)18-4-3-16(19(12-18)25(29,30)31)14-36-20-5-2-15(10-17(20)13-33-36)11-21-22(37)34-23(38-21)35-8-1-6-32-7-9-35/h2-5,10-13,32H,1,6-9,14H2.

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

5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(1,4-diazepan-1-yl)-1,3-thiazol-4-one has a molecular weight of 553.53 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(1,4-diazepan-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 86654565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).