3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid

C23H26F3N5O4S2 — CID 10347704

IUPAC3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ncc(C(CC(=O)O)Cc2nnc(CCCc3ccc4c(n3)NCCC4)s2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N5O2S2.C2HF3O2/c1-13-23-12-17(29-13)15(11-20(27)28)10-19-26-25-18(30-19)6-2-5-16-8-7-14-4-3-9-22-21(14)24-16;3-2(4,5)1(6)7/h7-8,12,15H,2-6,9-11H2,1H3,(H,22,24)(H,27,28);(H,6,7)
InChIKeyCVYQWENAOPWQAJ-UHFFFAOYSA-N
MW557.62 g/mol
LogP4.67
Rot. Bonds9

About 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid

3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 10347704) has the molecular formula C23H26F3N5O4S2 and a molecular weight of 557.62 g/mol. Its IUPAC name is 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID10347704
Molecular FormulaC23H26F3N5O4S2
Molecular Weight557.62 g/mol
Exact Mass557.14
IUPAC Name3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ncc(C(CC(=O)O)Cc2nnc(CCCc3ccc4c(n3)NCCC4)s2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N5O2S2.C2HF3O2/c1-13-23-12-17(29-13)15(11-20(27)28)10-19-26-25-18(30-19)6-2-5-16-8-7-14-4-3-9-22-21(14)24-16;3-2(4,5)1(6)7/h7-8,12,15H,2-6,9-11H2,1H3,(H,22,24)(H,27,28);(H,6,7)
InChIKeyCVYQWENAOPWQAJ-UHFFFAOYSA-N
XLogP4.67
TPSA138.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.62
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-(2-Cyclopropylthiazol-5-yl)-4-(3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)-1,2,4-oxadiazol-5-yl)butanoic acid
CID 11546965
3-(2-Cyclopropylthiazol-5-yl)-4-(2-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)butanoic acid
CID 10367371
3-(2-Phenylthiazol-5-yl)-4-(2-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)butanoic acid
CID 10436174
3-(2-(4-Chlorophenyl)thiazol-5-yl)-4-(2-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)butanoic acid
CID 10482388
3-(2-(Methoxymethyl)thiazol-5-yl)-4-(2-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)butanoic acid
CID 11754575
3-(2-Methylthiazol-5-yl)-4-(3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)-1,2,4-oxadiazol-5-yl)butanoic acid
CID 44407524
US9120785, Example 14 Step 2
CID 71003719
US9120785, Example 14-15
CID 90092260
US9120785, Example 14-4
CID 90092361
3-[2-(3,5-Difluorophenyl)-1,3-thiazol-5-yl]-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 9985311
3-(2-Methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-oxadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid
CID 10053048
3-[2-(3,4-Difluorophenyl)-1,3-thiazol-5-yl]-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 10257272

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid (CID 10347704) is 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid is Cc1ncc(C(CC(=O)O)Cc2nnc(CCCc3ccc4c(n3)NCCC4)s2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CVYQWENAOPWQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S2.C2HF3O2/c1-13-23-12-17(29-13)15(11-20(27)28)10-19-26-25-18(30-19)6-2-5-16-8-7-14-4-3-9-22-21(14)24-16;3-2(4,5)1(6)7/h7-8,12,15H,2-6,9-11H2,1H3,(H,22,24)(H,27,28);(H,6,7).
What are the key properties of 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid?
3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 557.62 g/mol, XLogP of 4.67, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10347704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).