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

C23H24F3N5O3S2 — CID 87443398

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

(2,2,2-trifluoroacetyl) 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoate (PubChem CID 87443398) has the molecular formula C23H24F3N5O3S2 and a molecular weight of 539.61 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoate
• PubChem CID: 87443398
• Molecular Formula: C23H24F3N5O3S2
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.13
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoate
• SMILES: Cc1ncc(C(CC(=O)OC(=O)C(F)(F)F)Cc2nnc(CCCc3ccc4c(n3)NCCC4)s2)s1
• InChI: InChI=1S/C23H24F3N5O3S2/c1-13-28-12-17(35-13)15(11-20(32)34-22(33)23(24,25)26)10-19-31-30-18(36-19)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)
• InChIKey: AKMSHJBXTAVTQB-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 106.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoate (CID 87443398) is (2,2,2-trifluoroacetyl) 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoate is Cc1ncc(C(CC(=O)OC(=O)C(F)(F)F)Cc2nnc(CCCc3ccc4c(n3)NCCC4)s2)s1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoate?

The InChIKey is AKMSHJBXTAVTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3S2/c1-13-28-12-17(35-13)15(11-20(32)34-22(33)23(24,25)26)10-19-31-30-18(36-19)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-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoate?

(2,2,2-trifluoroacetyl) 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoate has a molecular weight of 539.61 g/mol, XLogP of 4.58, 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-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoate is sourced from PubChem (CID 87443398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).