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

C20H21F3N4O3S — CID 154924407

IUPAC5-(4-ethyl-5-methylthiophen-3-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCCc1c(-c2nc(-c3c(C)ncc4c3CCNC4)no2)csc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N4OS.C2HF3O2/c1-4-13-11(3)24-9-15(13)18-21-17(22-23-18)16-10(2)20-8-12-7-19-6-5-14(12)16;3-2(4,5)1(6)7/h8-9,19H,4-7H2,1-3H3;(H,6,7)
InChIKeyWJNPVPCZEAZFJG-UHFFFAOYSA-N
MW454.47 g/mol
LogP4.32
Rot. Bonds3

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

5-(4-ethyl-5-methylthiophen-3-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 154924407) has the molecular formula C20H21F3N4O3S and a molecular weight of 454.47 g/mol. Its IUPAC name is 5-(4-ethyl-5-methylthiophen-3-yl)-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-(4-ethyl-5-methylthiophen-3-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID154924407
Molecular FormulaC20H21F3N4O3S
Molecular Weight454.47 g/mol
Exact Mass454.13
IUPAC Name5-(4-ethyl-5-methylthiophen-3-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCCc1c(-c2nc(-c3c(C)ncc4c3CCNC4)no2)csc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N4OS.C2HF3O2/c1-4-13-11(3)24-9-15(13)18-21-17(22-23-18)16-10(2)20-8-12-7-19-6-5-14(12)16;3-2(4,5)1(6)7/h8-9,19H,4-7H2,1-3H3;(H,6,7)
InChIKeyWJNPVPCZEAZFJG-UHFFFAOYSA-N
XLogP4.32
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-(4-ethyl-5-methylthiophen-3-yl)-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-(4-ethyl-5-methylthiophen-3-yl)-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-(4-ethyl-5-methylthiophen-3-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 154924407) is 5-(4-ethyl-5-methylthiophen-3-yl)-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-(4-ethyl-5-methylthiophen-3-yl)-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-(4-ethyl-5-methylthiophen-3-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is CCc1c(-c2nc(-c3c(C)ncc4c3CCNC4)no2)csc1C.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(4-ethyl-5-methylthiophen-3-yl)-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 WJNPVPCZEAZFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS.C2HF3O2/c1-4-13-11(3)24-9-15(13)18-21-17(22-23-18)16-10(2)20-8-12-7-19-6-5-14(12)16;3-2(4,5)1(6)7/h8-9,19H,4-7H2,1-3H3;(H,6,7).
What are the key properties of 5-(4-ethyl-5-methylthiophen-3-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
5-(4-ethyl-5-methylthiophen-3-yl)-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 454.47 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethyl-5-methylthiophen-3-yl)-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 154924407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).