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

C26H25F3N4OS — CID 58311552

IUPAC(5Z)-2-[(3S)-3-methylpiperidin-1-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
SMILESCc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCC[C@H](C)C5)=NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C26H25F3N4OS/c1-16-5-7-19(21(10-16)26(27,28)29)15-33-22-8-6-18(11-20(22)13-30-33)12-23-24(34)31-25(35-23)32-9-3-4-17(2)14-32/h5-8,10-13,17H,3-4,9,14-15H2,1-2H3/b23-12-/t17-/m0/s1
InChIKeyZEKRVUGSECSSBZ-QWUOEIFBSA-N
MW498.57 g/mol
LogP6.11
Rot. Bonds3

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

(5Z)-2-[(3S)-3-methylpiperidin-1-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 58311552) has the molecular formula C26H25F3N4OS and a molecular weight of 498.57 g/mol. Its IUPAC name is (5Z)-2-[(3S)-3-methylpiperidin-1-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-[(3S)-3-methylpiperidin-1-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
PubChem CID58311552
Molecular FormulaC26H25F3N4OS
Molecular Weight498.57 g/mol
Exact Mass498.17
IUPAC Name(5Z)-2-[(3S)-3-methylpiperidin-1-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
SMILESCc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCC[C@H](C)C5)=NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C26H25F3N4OS/c1-16-5-7-19(21(10-16)26(27,28)29)15-33-22-8-6-18(11-20(22)13-30-33)12-23-24(34)31-25(35-23)32-9-3-4-17(2)14-32/h5-8,10-13,17H,3-4,9,14-15H2,1-2H3/b23-12-/t17-/m0/s1
InChIKeyZEKRVUGSECSSBZ-QWUOEIFBSA-N
XLogP6.11
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.57
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-2-[(3S)-3-methylpiperidin-1-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-[(3S)-3-methylpiperidin-1-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (CID 58311552) is (5Z)-2-[(3S)-3-methylpiperidin-1-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-[(3S)-3-methylpiperidin-1-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-[(3S)-3-methylpiperidin-1-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is Cc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCC[C@H](C)C5)=NC4=O)ccc32)c(C(F)(F)F)c1.
What is the InChIKey of (5Z)-2-[(3S)-3-methylpiperidin-1-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is ZEKRVUGSECSSBZ-QWUOEIFBSA-N. The full InChI is InChI=1S/C26H25F3N4OS/c1-16-5-7-19(21(10-16)26(27,28)29)15-33-22-8-6-18(11-20(22)13-30-33)12-23-24(34)31-25(35-23)32-9-3-4-17(2)14-32/h5-8,10-13,17H,3-4,9,14-15H2,1-2H3/b23-12-/t17-/m0/s1.
What are the key properties of (5Z)-2-[(3S)-3-methylpiperidin-1-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
(5Z)-2-[(3S)-3-methylpiperidin-1-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 498.57 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(3S)-3-methylpiperidin-1-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 58311552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).