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

C24H21F3N4O3S — CID 154891883

IUPAC5-(5-methyl-4-phenylthiophen-3-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCc1ncc2c(c1-c1noc(-c3csc(C)c3-c3ccccc3)n1)CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20N4OS.C2HF3O2/c1-13-19(17-8-9-23-10-16(17)11-24-13)21-25-22(27-26-21)18-12-28-14(2)20(18)15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,11-12,23H,8-10H2,1-2H3;(H,6,7)
InChIKeyXZHWQFLNDNWNBY-UHFFFAOYSA-N
MW502.52 g/mol
LogP5.42
Rot. Bonds3

About 5-(5-methyl-4-phenylthiophen-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-(5-methyl-4-phenylthiophen-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 154891883) has the molecular formula C24H21F3N4O3S and a molecular weight of 502.52 g/mol. Its IUPAC name is 5-(5-methyl-4-phenylthiophen-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-(5-methyl-4-phenylthiophen-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 CID154891883
Molecular FormulaC24H21F3N4O3S
Molecular Weight502.52 g/mol
Exact Mass502.13
IUPAC Name5-(5-methyl-4-phenylthiophen-3-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCc1ncc2c(c1-c1noc(-c3csc(C)c3-c3ccccc3)n1)CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20N4OS.C2HF3O2/c1-13-19(17-8-9-23-10-16(17)11-24-13)21-25-22(27-26-21)18-12-28-14(2)20(18)15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,11-12,23H,8-10H2,1-2H3;(H,6,7)
InChIKeyXZHWQFLNDNWNBY-UHFFFAOYSA-N
XLogP5.42
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.52
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-(5-methyl-4-phenylthiophen-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-(5-methyl-4-phenylthiophen-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-(5-methyl-4-phenylthiophen-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 154891883) is 5-(5-methyl-4-phenylthiophen-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-(5-methyl-4-phenylthiophen-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-(5-methyl-4-phenylthiophen-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 Cc1ncc2c(c1-c1noc(-c3csc(C)c3-c3ccccc3)n1)CCNC2.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(5-methyl-4-phenylthiophen-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 XZHWQFLNDNWNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS.C2HF3O2/c1-13-19(17-8-9-23-10-16(17)11-24-13)21-25-22(27-26-21)18-12-28-14(2)20(18)15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,11-12,23H,8-10H2,1-2H3;(H,6,7).
What are the key properties of 5-(5-methyl-4-phenylthiophen-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-(5-methyl-4-phenylthiophen-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 502.52 g/mol, XLogP of 5.42, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-4-phenylthiophen-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 154891883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).