(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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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).