(2S)-N-tert-butyl-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-2-carboxamide

C29H31F3N6O2S — CID 58311556

IUPAC(2S)-N-tert-butyl-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-2-carboxamide
SMILESCc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCN[C@H](C(=O)NC(C)(C)C)C5)=NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C29H31F3N6O2S/c1-17-5-7-19(21(11-17)29(30,31)32)15-38-23-8-6-18(12-20(23)14-34-38)13-24-26(40)35-27(41-24)37-10-9-33-22(16-37)25(39)36-28(2,3)4/h5-8,11-14,22,33H,9-10,15-16H2,1-4H3,(H,36,39)/b24-13-/t22-/m0/s1
InChIKeyJEFPGGUCSFLKKK-XIERNQRLSA-N
MW584.67 g/mol
LogP4.57
Rot. Bonds4

About (2S)-N-tert-butyl-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-2-carboxamide

(2S)-N-tert-butyl-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-2-carboxamide (PubChem CID 58311556) has the molecular formula C29H31F3N6O2S and a molecular weight of 584.67 g/mol. Its IUPAC name is (2S)-N-tert-butyl-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-2-carboxamide
PubChem CID58311556
Molecular FormulaC29H31F3N6O2S
Molecular Weight584.67 g/mol
Exact Mass584.22
IUPAC Name(2S)-N-tert-butyl-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-2-carboxamide
SMILESCc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCN[C@H](C(=O)NC(C)(C)C)C5)=NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C29H31F3N6O2S/c1-17-5-7-19(21(11-17)29(30,31)32)15-38-23-8-6-18(12-20(23)14-34-38)13-24-26(40)35-27(41-24)37-10-9-33-22(16-37)25(39)36-28(2,3)4/h5-8,11-14,22,33H,9-10,15-16H2,1-4H3,(H,36,39)/b24-13-/t22-/m0/s1
InChIKeyJEFPGGUCSFLKKK-XIERNQRLSA-N
XLogP4.57
TPSA91.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (2S)-N-tert-butyl-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-2-carboxamide?
The IUPAC name of (2S)-N-tert-butyl-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-2-carboxamide (CID 58311556) is (2S)-N-tert-butyl-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-tert-butyl-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-2-carboxamide?
The canonical SMILES for (2S)-N-tert-butyl-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-2-carboxamide is Cc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCN[C@H](C(=O)NC(C)(C)C)C5)=NC4=O)ccc32)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-tert-butyl-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-2-carboxamide?
The InChIKey is JEFPGGUCSFLKKK-XIERNQRLSA-N. The full InChI is InChI=1S/C29H31F3N6O2S/c1-17-5-7-19(21(11-17)29(30,31)32)15-38-23-8-6-18(12-20(23)14-34-38)13-24-26(40)35-27(41-24)37-10-9-33-22(16-37)25(39)36-28(2,3)4/h5-8,11-14,22,33H,9-10,15-16H2,1-4H3,(H,36,39)/b24-13-/t22-/m0/s1.
What are the key properties of (2S)-N-tert-butyl-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-2-carboxamide?
(2S)-N-tert-butyl-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-2-carboxamide has a molecular weight of 584.67 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-4-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-2-carboxamide is sourced from PubChem (CID 58311556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).