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

C20H19F3N4O3S — CID 154887329

IUPAC5-(2-methylsulfanylphenyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCSc1ccccc1-c1nc(-c2c(C)ncc3c2CCNC3)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18N4OS.C2HF3O2/c1-11-16(13-7-8-19-9-12(13)10-20-11)17-21-18(23-22-17)14-5-3-4-6-15(14)24-2;3-2(4,5)1(6)7/h3-6,10,19H,7-9H2,1-2H3;(H,6,7)
InChIKeyIDXWRXQFYMZWGF-UHFFFAOYSA-N
MW452.46 g/mol
LogP4.11
Rot. Bonds3

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

5-(2-methylsulfanylphenyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 154887329) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is 5-(2-methylsulfanylphenyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(2-methylsulfanylphenyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID154887329
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC Name5-(2-methylsulfanylphenyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCSc1ccccc1-c1nc(-c2c(C)ncc3c2CCNC3)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18N4OS.C2HF3O2/c1-11-16(13-7-8-19-9-12(13)10-20-11)17-21-18(23-22-17)14-5-3-4-6-15(14)24-2;3-2(4,5)1(6)7/h3-6,10,19H,7-9H2,1-2H3;(H,6,7)
InChIKeyIDXWRXQFYMZWGF-UHFFFAOYSA-N
XLogP4.11
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-(2-methylsulfanylphenyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-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 5-(2-methylsulfanylphenyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(2-methylsulfanylphenyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 154887329) is 5-(2-methylsulfanylphenyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(2-methylsulfanylphenyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(2-methylsulfanylphenyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is CSc1ccccc1-c1nc(-c2c(C)ncc3c2CCNC3)no1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(2-methylsulfanylphenyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is IDXWRXQFYMZWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS.C2HF3O2/c1-11-16(13-7-8-19-9-12(13)10-20-11)17-21-18(23-22-17)14-5-3-4-6-15(14)24-2;3-2(4,5)1(6)7/h3-6,10,19H,7-9H2,1-2H3;(H,6,7).
What are the key properties of 5-(2-methylsulfanylphenyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
5-(2-methylsulfanylphenyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 452.46 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfanylphenyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).