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

C26H25ClF3N5OS — CID 53355921

IUPAC(5Z)-5-[[1-[[4-chloro-2-(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(Cl)cc4C(F)(F)F)c3)S2)CC1
InChIInChI=1S/C26H25ClF3N5OS/c1-33-9-7-20(8-10-33)34(2)25-32-24(36)23(37-25)12-16-3-6-22-18(11-16)14-31-35(22)15-17-4-5-19(27)13-21(17)26(28,29)30/h3-6,11-14,20H,7-10,15H2,1-2H3/b23-12-
InChIKeyAMXDVGZRVQIQHR-FMCGGJTJSA-N
MW548.03 g/mol
LogP5.75
Rot. Bonds4

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

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-one (PubChem CID 53355921) has the molecular formula C26H25ClF3N5OS and a molecular weight of 548.03 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-chloro-2-(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-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-one
PubChem CID53355921
Molecular FormulaC26H25ClF3N5OS
Molecular Weight548.03 g/mol
Exact Mass547.14
IUPAC Name(5Z)-5-[[1-[[4-chloro-2-(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(Cl)cc4C(F)(F)F)c3)S2)CC1
InChIInChI=1S/C26H25ClF3N5OS/c1-33-9-7-20(8-10-33)34(2)25-32-24(36)23(37-25)12-16-3-6-22-18(11-16)14-31-35(22)15-17-4-5-19(27)13-21(17)26(28,29)30/h3-6,11-14,20H,7-10,15H2,1-2H3/b23-12-
InChIKeyAMXDVGZRVQIQHR-FMCGGJTJSA-N
XLogP5.75
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.03
LogP ≤ 55.75
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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[[4-chloro-2-(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-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-one (CID 53355921) is (5Z)-5-[[1-[[4-chloro-2-(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-[[4-chloro-2-(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-[[4-chloro-2-(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(Cl)cc4C(F)(F)F)c3)S2)CC1.
What is the InChIKey of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-one?
The InChIKey is AMXDVGZRVQIQHR-FMCGGJTJSA-N. The full InChI is InChI=1S/C26H25ClF3N5OS/c1-33-9-7-20(8-10-33)34(2)25-32-24(36)23(37-25)12-16-3-6-22-18(11-16)14-31-35(22)15-17-4-5-19(27)13-21(17)26(28,29)30/h3-6,11-14,20H,7-10,15H2,1-2H3/b23-12-.
What are the key properties of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-one?
(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-one has a molecular weight of 548.03 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-one is sourced from PubChem (CID 53355921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).