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

C27H25F6N5O2S — CID 58311547

IUPAC(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCC(NCCO)C2)S/C1=C\c1ccc2c(cnn2Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1
InChIInChI=1S/C27H25F6N5O2S/c28-26(29,30)19-5-4-17(21(12-19)27(31,32)33)14-38-22-6-3-16(10-18(22)13-35-38)11-23-24(40)36-25(41-23)37-8-1-2-20(15-37)34-7-9-39/h3-6,10-13,20,34,39H,1-2,7-9,14-15H2/b23-11-
InChIKeyVMFXCQHJLWAIPA-KSEXSDGBSA-N
MW597.59 g/mol
LogP5.14
Rot. Bonds6

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

(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-one (PubChem CID 58311547) has the molecular formula C27H25F6N5O2S and a molecular weight of 597.59 g/mol. Its IUPAC name is (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-one
PubChem CID58311547
Molecular FormulaC27H25F6N5O2S
Molecular Weight597.59 g/mol
Exact Mass597.16
IUPAC Name(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCC(NCCO)C2)S/C1=C\c1ccc2c(cnn2Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1
InChIInChI=1S/C27H25F6N5O2S/c28-26(29,30)19-5-4-17(21(12-19)27(31,32)33)14-38-22-6-3-16(10-18(22)13-35-38)11-23-24(40)36-25(41-23)37-8-1-2-20(15-37)34-7-9-39/h3-6,10-13,20,34,39H,1-2,7-9,14-15H2/b23-11-
InChIKeyVMFXCQHJLWAIPA-KSEXSDGBSA-N
XLogP5.14
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.59
LogP ≤ 55.14
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 (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-one (CID 58311547) is (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-one is O=C1N=C(N2CCCC(NCCO)C2)S/C1=C\c1ccc2c(cnn2Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1.
What is the InChIKey of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-one?
The InChIKey is VMFXCQHJLWAIPA-KSEXSDGBSA-N. The full InChI is InChI=1S/C27H25F6N5O2S/c28-26(29,30)19-5-4-17(21(12-19)27(31,32)33)14-38-22-6-3-16(10-18(22)13-35-38)11-23-24(40)36-25(41-23)37-8-1-2-20(15-37)34-7-9-39/h3-6,10-13,20,34,39H,1-2,7-9,14-15H2/b23-11-.
What are the key properties of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-one?
(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-one has a molecular weight of 597.59 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-(2-hydroxyethylamino)piperidin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 58311547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).