3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(3-thiophen-2-ylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

C20H21F3N4O3S — CID 154889708

IUPAC3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(3-thiophen-2-ylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCc1ncc2c(c1-c1noc(CCCc3cccs3)n1)CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N4OS.C2HF3O2/c1-12-17(15-7-8-19-10-13(15)11-20-12)18-21-16(23-22-18)6-2-4-14-5-3-9-24-14;3-2(4,5)1(6)7/h3,5,9,11,19H,2,4,6-8,10H2,1H3;(H,6,7)
InChIKeyBOTLNDSDFKLUQC-UHFFFAOYSA-N
MW454.47 g/mol
LogP3.96
Rot. Bonds5

About 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(3-thiophen-2-ylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(3-thiophen-2-ylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 154889708) has the molecular formula C20H21F3N4O3S and a molecular weight of 454.47 g/mol. Its IUPAC name is 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(3-thiophen-2-ylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(3-thiophen-2-ylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID154889708
Molecular FormulaC20H21F3N4O3S
Molecular Weight454.47 g/mol
Exact Mass454.13
IUPAC Name3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(3-thiophen-2-ylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCc1ncc2c(c1-c1noc(CCCc3cccs3)n1)CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N4OS.C2HF3O2/c1-12-17(15-7-8-19-10-13(15)11-20-12)18-21-16(23-22-18)6-2-4-14-5-3-9-24-14;3-2(4,5)1(6)7/h3,5,9,11,19H,2,4,6-8,10H2,1H3;(H,6,7)
InChIKeyBOTLNDSDFKLUQC-UHFFFAOYSA-N
XLogP3.96
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(3-thiophen-2-ylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(3-thiophen-2-ylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(3-thiophen-2-ylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 154889708) is 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(3-thiophen-2-ylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(3-thiophen-2-ylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(3-thiophen-2-ylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is Cc1ncc2c(c1-c1noc(CCCc3cccs3)n1)CCNC2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(3-thiophen-2-ylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is BOTLNDSDFKLUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS.C2HF3O2/c1-12-17(15-7-8-19-10-13(15)11-20-12)18-21-16(23-22-18)6-2-4-14-5-3-9-24-14;3-2(4,5)1(6)7/h3,5,9,11,19H,2,4,6-8,10H2,1H3;(H,6,7).
What are the key properties of 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(3-thiophen-2-ylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(3-thiophen-2-ylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 454.47 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(3-thiophen-2-ylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154889708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).