tert-butyl 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxycarbamoyl)piperazine-1-carboxylate

C30H30ClF3N6O5S — CID 86654625

IUPACtert-butyl 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxycarbamoyl)piperazine-1-carboxylate
SMILESCONC(=O)C1CN(C2=NC(=O)C(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)S2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H30ClF3N6O5S/c1-29(2,3)45-28(43)39-10-9-38(16-23(39)25(41)37-44-4)27-36-26(42)24(46-27)12-17-5-8-22-19(11-17)14-35-40(22)15-18-6-7-20(31)13-21(18)30(32,33)34/h5-8,11-14,23H,9-10,15-16H2,1-4H3,(H,37,41)
InChIKeyPWNGIUAYKGBKJM-UHFFFAOYSA-N
MW679.12 g/mol
LogP5.33
Rot. Bonds5

About tert-butyl 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxycarbamoyl)piperazine-1-carboxylate

tert-butyl 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxycarbamoyl)piperazine-1-carboxylate (PubChem CID 86654625) has the molecular formula C30H30ClF3N6O5S and a molecular weight of 679.12 g/mol. Its IUPAC name is tert-butyl 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxycarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxycarbamoyl)piperazine-1-carboxylate
PubChem CID86654625
Molecular FormulaC30H30ClF3N6O5S
Molecular Weight679.12 g/mol
Exact Mass678.16
IUPAC Nametert-butyl 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxycarbamoyl)piperazine-1-carboxylate
SMILESCONC(=O)C1CN(C2=NC(=O)C(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)S2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H30ClF3N6O5S/c1-29(2,3)45-28(43)39-10-9-38(16-23(39)25(41)37-44-4)27-36-26(42)24(46-27)12-17-5-8-22-19(11-17)14-35-40(22)15-18-6-7-20(31)13-21(18)30(32,33)34/h5-8,11-14,23H,9-10,15-16H2,1-4H3,(H,37,41)
InChIKeyPWNGIUAYKGBKJM-UHFFFAOYSA-N
XLogP5.33
TPSA118.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.12
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxycarbamoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxycarbamoyl)piperazine-1-carboxylate (CID 86654625) is tert-butyl 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxycarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxycarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxycarbamoyl)piperazine-1-carboxylate is CONC(=O)C1CN(C2=NC(=O)C(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)S2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxycarbamoyl)piperazine-1-carboxylate?
The InChIKey is PWNGIUAYKGBKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N6O5S/c1-29(2,3)45-28(43)39-10-9-38(16-23(39)25(41)37-44-4)27-36-26(42)24(46-27)12-17-5-8-22-19(11-17)14-35-40(22)15-18-6-7-20(31)13-21(18)30(32,33)34/h5-8,11-14,23H,9-10,15-16H2,1-4H3,(H,37,41).
What are the key properties of tert-butyl 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxycarbamoyl)piperazine-1-carboxylate?
tert-butyl 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxycarbamoyl)piperazine-1-carboxylate has a molecular weight of 679.12 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxycarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 86654625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).