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

C25H24F3N5O2S — CID 58311497

IUPAC(5Z)-2-[(3S)-3-aminopiperidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
SMILESCOc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCC[C@H](N)C5)=NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C25H24F3N5O2S/c1-35-19-6-5-16(20(11-19)25(26,27)28)13-33-21-7-4-15(9-17(21)12-30-33)10-22-23(34)31-24(36-22)32-8-2-3-18(29)14-32/h4-7,9-12,18H,2-3,8,13-14,29H2,1H3/b22-10-/t18-/m0/s1
InChIKeyLOGDMHHONYAMPG-NLIBPXKJSA-N
MW515.56 g/mol
LogP4.51
Rot. Bonds4

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

(5Z)-2-[(3S)-3-aminopiperidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 58311497) has the molecular formula C25H24F3N5O2S and a molecular weight of 515.56 g/mol. Its IUPAC name is (5Z)-2-[(3S)-3-aminopiperidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-[(3S)-3-aminopiperidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
PubChem CID58311497
Molecular FormulaC25H24F3N5O2S
Molecular Weight515.56 g/mol
Exact Mass515.16
IUPAC Name(5Z)-2-[(3S)-3-aminopiperidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
SMILESCOc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCC[C@H](N)C5)=NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C25H24F3N5O2S/c1-35-19-6-5-16(20(11-19)25(26,27)28)13-33-21-7-4-15(9-17(21)12-30-33)10-22-23(34)31-24(36-22)32-8-2-3-18(29)14-32/h4-7,9-12,18H,2-3,8,13-14,29H2,1H3/b22-10-/t18-/m0/s1
InChIKeyLOGDMHHONYAMPG-NLIBPXKJSA-N
XLogP4.51
TPSA85.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 54.51
H-Bond Donors ≤ 51
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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Related Compounds

CID 58530705
CID 58530705
CID 58530748
CID 58530748
CID 58530931
CID 58530931
CID 58311488
CID 58311488
CID 58311495
CID 58311495
CID 58311515
CID 58311515
CID 58311529
CID 58311529
CID 58311603
CID 58311603
CID 58311650
CID 58311650
CID 58311663
CID 58311663
CID 58311673
CID 58311673
CID 58311696
CID 58311696

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(3S)-3-aminopiperidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-[(3S)-3-aminopiperidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (CID 58311497) is (5Z)-2-[(3S)-3-aminopiperidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-[(3S)-3-aminopiperidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-[(3S)-3-aminopiperidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is COc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCC[C@H](N)C5)=NC4=O)ccc32)c(C(F)(F)F)c1.
What is the InChIKey of (5Z)-2-[(3S)-3-aminopiperidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is LOGDMHHONYAMPG-NLIBPXKJSA-N. The full InChI is InChI=1S/C25H24F3N5O2S/c1-35-19-6-5-16(20(11-19)25(26,27)28)13-33-21-7-4-15(9-17(21)12-30-33)10-22-23(34)31-24(36-22)32-8-2-3-18(29)14-32/h4-7,9-12,18H,2-3,8,13-14,29H2,1H3/b22-10-/t18-/m0/s1.
What are the key properties of (5Z)-2-[(3S)-3-aminopiperidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
(5Z)-2-[(3S)-3-aminopiperidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 515.56 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(3S)-3-aminopiperidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 58311497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).