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

C27H25F6N5OS — CID 53355922

IUPAC(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-one
SMILESCN1CCC(N(C)C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)S2)CC1
InChIInChI=1S/C27H25F6N5OS/c1-36-9-7-20(8-10-36)37(2)25-35-24(39)23(40-25)12-16-3-6-22-18(11-16)14-34-38(22)15-17-4-5-19(26(28,29)30)13-21(17)27(31,32)33/h3-6,11-14,20H,7-10,15H2,1-2H3/b23-12-
InChIKeyMMHAEACEOMVNPX-FMCGGJTJSA-N
MW581.59 g/mol
LogP6.12
Rot. Bonds4

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

(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-one (PubChem CID 53355922) has the molecular formula C27H25F6N5OS and a molecular weight of 581.59 g/mol. Its IUPAC name is (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-one
PubChem CID53355922
Molecular FormulaC27H25F6N5OS
Molecular Weight581.59 g/mol
Exact Mass581.17
IUPAC Name(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-one
SMILESCN1CCC(N(C)C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)S2)CC1
InChIInChI=1S/C27H25F6N5OS/c1-36-9-7-20(8-10-36)37(2)25-35-24(39)23(40-25)12-16-3-6-22-18(11-16)14-34-38(22)15-17-4-5-19(26(28,29)30)13-21(17)27(31,32)33/h3-6,11-14,20H,7-10,15H2,1-2H3/b23-12-
InChIKeyMMHAEACEOMVNPX-FMCGGJTJSA-N
XLogP6.12
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.59
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-one (CID 53355922) is (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-one is CN1CCC(N(C)C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)S2)CC1.
What is the InChIKey of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-one?
The InChIKey is MMHAEACEOMVNPX-FMCGGJTJSA-N. The full InChI is InChI=1S/C27H25F6N5OS/c1-36-9-7-20(8-10-36)37(2)25-35-24(39)23(40-25)12-16-3-6-22-18(11-16)14-34-38(22)15-17-4-5-19(26(28,29)30)13-21(17)27(31,32)33/h3-6,11-14,20H,7-10,15H2,1-2H3/b23-12-.
What are the key properties of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-one?
(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-one has a molecular weight of 581.59 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-one is sourced from PubChem (CID 53355922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).