(5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one

C27H28F3N5O3S — CID 58311609

IUPAC(5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
SMILESCC(C)(O)c1ccc(Cn2ncc3cc(/C=C4\SC(N5CCN[C@@H](CO)C5)=NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C27H28F3N5O3S/c1-26(2,38)19-5-4-17(21(11-19)27(28,29)30)13-35-22-6-3-16(9-18(22)12-32-35)10-23-24(37)33-25(39-23)34-8-7-31-20(14-34)15-36/h3-6,9-12,20,31,36,38H,7-8,13-15H2,1-2H3/b23-10-/t20-/m1/s1
InChIKeySNRPUVSXZLQKAQ-QASZEQDYSA-N
MW559.61 g/mol
LogP3.57
Rot. Bonds5

About (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one

(5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 58311609) has the molecular formula C27H28F3N5O3S and a molecular weight of 559.61 g/mol. Its IUPAC name is (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
PubChem CID58311609
Molecular FormulaC27H28F3N5O3S
Molecular Weight559.61 g/mol
Exact Mass559.19
IUPAC Name(5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
SMILESCC(C)(O)c1ccc(Cn2ncc3cc(/C=C4\SC(N5CCN[C@@H](CO)C5)=NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C27H28F3N5O3S/c1-26(2,38)19-5-4-17(21(11-19)27(28,29)30)13-35-22-6-3-16(9-18(22)12-32-35)10-23-24(37)33-25(39-23)34-8-7-31-20(14-34)15-36/h3-6,9-12,20,31,36,38H,7-8,13-15H2,1-2H3/b23-10-/t20-/m1/s1
InChIKeySNRPUVSXZLQKAQ-QASZEQDYSA-N
XLogP3.57
TPSA102.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.61
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (CID 58311609) is (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is CC(C)(O)c1ccc(Cn2ncc3cc(/C=C4\SC(N5CCN[C@@H](CO)C5)=NC4=O)ccc32)c(C(F)(F)F)c1.
What is the InChIKey of (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is SNRPUVSXZLQKAQ-QASZEQDYSA-N. The full InChI is InChI=1S/C27H28F3N5O3S/c1-26(2,38)19-5-4-17(21(11-19)27(28,29)30)13-35-22-6-3-16(9-18(22)12-32-35)10-23-24(37)33-25(39-23)34-8-7-31-20(14-34)15-36/h3-6,9-12,20,31,36,38H,7-8,13-15H2,1-2H3/b23-10-/t20-/m1/s1.
What are the key properties of (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
(5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 559.61 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 58311609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).