(2,2,2-trifluoroacetyl) 3-(2-methyl-1,3-thiazol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate

C23H24F3N5O4S — CID 87443278

IUPAC(2,2,2-trifluoroacetyl) 3-(2-methyl-1,3-thiazol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate
SMILESCc1ncc(C(CC(=O)OC(=O)C(F)(F)F)Cc2nc(CCCc3ccc4c(n3)NCCC4)no2)s1
InChIInChI=1S/C23H24F3N5O4S/c1-13-28-12-17(36-13)15(11-20(32)34-22(33)23(24,25)26)10-19-30-18(31-35-19)6-2-5-16-8-7-14-4-3-9-27-21(14)29-16/h7-8,12,15H,2-6,9-11H2,1H3,(H,27,29)
InChIKeyLKAVTDNBENQYSI-UHFFFAOYSA-N
MW523.54 g/mol
LogP4.11
Rot. Bonds9

About (2,2,2-trifluoroacetyl) 3-(2-methyl-1,3-thiazol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate

(2,2,2-trifluoroacetyl) 3-(2-methyl-1,3-thiazol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 87443278) has the molecular formula C23H24F3N5O4S and a molecular weight of 523.54 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-(2-methyl-1,3-thiazol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-(2-methyl-1,3-thiazol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID87443278
Molecular FormulaC23H24F3N5O4S
Molecular Weight523.54 g/mol
Exact Mass523.15
IUPAC Name(2,2,2-trifluoroacetyl) 3-(2-methyl-1,3-thiazol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate
SMILESCc1ncc(C(CC(=O)OC(=O)C(F)(F)F)Cc2nc(CCCc3ccc4c(n3)NCCC4)no2)s1
InChIInChI=1S/C23H24F3N5O4S/c1-13-28-12-17(36-13)15(11-20(32)34-22(33)23(24,25)26)10-19-30-18(31-35-19)6-2-5-16-8-7-14-4-3-9-27-21(14)29-16/h7-8,12,15H,2-6,9-11H2,1H3,(H,27,29)
InChIKeyLKAVTDNBENQYSI-UHFFFAOYSA-N
XLogP4.11
TPSA120.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) 3-(2-methyl-1,3-thiazol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-(2-methyl-1,3-thiazol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-(2-methyl-1,3-thiazol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate (CID 87443278) is (2,2,2-trifluoroacetyl) 3-(2-methyl-1,3-thiazol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-(2-methyl-1,3-thiazol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-(2-methyl-1,3-thiazol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate is Cc1ncc(C(CC(=O)OC(=O)C(F)(F)F)Cc2nc(CCCc3ccc4c(n3)NCCC4)no2)s1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-(2-methyl-1,3-thiazol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is LKAVTDNBENQYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O4S/c1-13-28-12-17(36-13)15(11-20(32)34-22(33)23(24,25)26)10-19-30-18(31-35-19)6-2-5-16-8-7-14-4-3-9-27-21(14)29-16/h7-8,12,15H,2-6,9-11H2,1H3,(H,27,29).
What are the key properties of (2,2,2-trifluoroacetyl) 3-(2-methyl-1,3-thiazol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate?
(2,2,2-trifluoroacetyl) 3-(2-methyl-1,3-thiazol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 523.54 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-(2-methyl-1,3-thiazol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 87443278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).