(5Z)-2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one

C27H26F3N5OS — CID 58311531

IUPAC(5Z)-2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
SMILESCc1ccc(Cn2ncc3cc(/C=C4\SC(N5[C@@H]6CC[C@H]5CN(C)C6)=NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C27H26F3N5OS/c1-16-3-5-18(22(9-16)27(28,29)30)13-34-23-8-4-17(10-19(23)12-31-34)11-24-25(36)32-26(37-24)35-20-6-7-21(35)15-33(2)14-20/h3-5,8-12,20-21H,6-7,13-15H2,1-2H3/b24-11-/t20-,21+
InChIKeyZKHXGFSFYXEBOH-BNIKUWFBSA-N
MW525.60 g/mol
LogP5.16
Rot. Bonds3

About (5Z)-2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one

(5Z)-2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 58311531) has the molecular formula C27H26F3N5OS and a molecular weight of 525.60 g/mol. Its IUPAC name is (5Z)-2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
PubChem CID58311531
Molecular FormulaC27H26F3N5OS
Molecular Weight525.60 g/mol
Exact Mass525.18
IUPAC Name(5Z)-2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
SMILESCc1ccc(Cn2ncc3cc(/C=C4\SC(N5[C@@H]6CC[C@H]5CN(C)C6)=NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C27H26F3N5OS/c1-16-3-5-18(22(9-16)27(28,29)30)13-34-23-8-4-17(10-19(23)12-31-34)11-24-25(36)32-26(37-24)35-20-6-7-21(35)15-33(2)14-20/h3-5,8-12,20-21H,6-7,13-15H2,1-2H3/b24-11-/t20-,21+
InChIKeyZKHXGFSFYXEBOH-BNIKUWFBSA-N
XLogP5.16
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 55.16
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)-2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (CID 58311531) is (5Z)-2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is Cc1ccc(Cn2ncc3cc(/C=C4\SC(N5[C@@H]6CC[C@H]5CN(C)C6)=NC4=O)ccc32)c(C(F)(F)F)c1.
What is the InChIKey of (5Z)-2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is ZKHXGFSFYXEBOH-BNIKUWFBSA-N. The full InChI is InChI=1S/C27H26F3N5OS/c1-16-3-5-18(22(9-16)27(28,29)30)13-34-23-8-4-17(10-19(23)12-31-34)11-24-25(36)32-26(37-24)35-20-6-7-21(35)15-33(2)14-20/h3-5,8-12,20-21H,6-7,13-15H2,1-2H3/b24-11-/t20-,21+.
What are the key properties of (5Z)-2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
(5Z)-2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 525.60 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 58311531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).