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

C18H17F3N4O3S — CID 154884501

IUPAC3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(3-methylthiophen-2-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1-c1nc(-c2c(C)ncc3c2CCNC3)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16N4OS.C2HF3O2/c1-9-4-6-22-14(9)16-19-15(20-21-16)13-10(2)18-8-11-7-17-5-3-12(11)13;3-2(4,5)1(6)7/h4,6,8,17H,3,5,7H2,1-2H3;(H,6,7)
InChIKeyCGASTVMWDQYJQL-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.76
Rot. Bonds2

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

3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(3-methylthiophen-2-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 154884501) has the molecular formula C18H17F3N4O3S and a molecular weight of 426.42 g/mol. Its IUPAC name is 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(3-methylthiophen-2-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-(3-methylthiophen-2-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID154884501
Molecular FormulaC18H17F3N4O3S
Molecular Weight426.42 g/mol
Exact Mass426.10
IUPAC Name3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(3-methylthiophen-2-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1-c1nc(-c2c(C)ncc3c2CCNC3)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16N4OS.C2HF3O2/c1-9-4-6-22-14(9)16-19-15(20-21-16)13-10(2)18-8-11-7-17-5-3-12(11)13;3-2(4,5)1(6)7/h4,6,8,17H,3,5,7H2,1-2H3;(H,6,7)
InChIKeyCGASTVMWDQYJQL-UHFFFAOYSA-N
XLogP3.76
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(3-methylthiophen-2-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-(3-methylthiophen-2-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-(3-methylthiophen-2-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 154884501) is 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(3-methylthiophen-2-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-(3-methylthiophen-2-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-(3-methylthiophen-2-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is Cc1ccsc1-c1nc(-c2c(C)ncc3c2CCNC3)no1.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-methylthiophen-2-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is CGASTVMWDQYJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS.C2HF3O2/c1-9-4-6-22-14(9)16-19-15(20-21-16)13-10(2)18-8-11-7-17-5-3-12(11)13;3-2(4,5)1(6)7/h4,6,8,17H,3,5,7H2,1-2H3;(H,6,7).
What are the key properties of 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(3-methylthiophen-2-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(3-methylthiophen-2-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 426.42 g/mol, XLogP of 3.76, 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-(3-methylthiophen-2-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154884501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).