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

C21H21F3N4O3S — CID 154924665

IUPAC3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCc1ncc2c(c1-c1noc(-c3scc4c3CCCC4)n1)CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N4OS.C2HF3O2/c1-11-16(14-6-7-20-8-13(14)9-21-11)18-22-19(24-23-18)17-15-5-3-2-4-12(15)10-25-17;3-2(4,5)1(6)7/h9-10,20H,2-8H2,1H3;(H,6,7)
InChIKeyPDCGLURPLXWJLE-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.33
Rot. Bonds2

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

3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 154924665) has the molecular formula C21H21F3N4O3S and a molecular weight of 466.49 g/mol. Its IUPAC name is 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-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-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID154924665
Molecular FormulaC21H21F3N4O3S
Molecular Weight466.49 g/mol
Exact Mass466.13
IUPAC Name3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCc1ncc2c(c1-c1noc(-c3scc4c3CCCC4)n1)CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N4OS.C2HF3O2/c1-11-16(14-6-7-20-8-13(14)9-21-11)18-22-19(24-23-18)17-15-5-3-2-4-12(15)10-25-17;3-2(4,5)1(6)7/h9-10,20H,2-8H2,1H3;(H,6,7)
InChIKeyPDCGLURPLXWJLE-UHFFFAOYSA-N
XLogP4.33
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-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-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-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-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 154924665) is 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-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-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-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-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is Cc1ncc2c(c1-c1noc(-c3scc4c3CCCC4)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-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is PDCGLURPLXWJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS.C2HF3O2/c1-11-16(14-6-7-20-8-13(14)9-21-11)18-22-19(24-23-18)17-15-5-3-2-4-12(15)10-25-17;3-2(4,5)1(6)7/h9-10,20H,2-8H2,1H3;(H,6,7).
What are the key properties of 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 466.49 g/mol, XLogP of 4.33, 2 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-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154924665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).