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

C24H26FN3O2S — CID 10296967

IUPAC3-(3-fluorophenyl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid
SMILESO=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)cs1)c1cccc(F)c1
InChIInChI=1S/C24H26FN3O2S/c25-19-6-1-4-17(12-19)18(14-23(29)30)13-22-27-21(15-31-22)8-2-7-20-10-9-16-5-3-11-26-24(16)28-20/h1,4,6,9-10,12,15,18H,2-3,5,7-8,11,13-14H2,(H,26,28)(H,29,30)
InChIKeyNWTMVFILRVHOHS-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.01
Rot. Bonds9

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

3-(3-fluorophenyl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid (PubChem CID 10296967) has the molecular formula C24H26FN3O2S and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-(3-fluorophenyl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid
PubChem CID10296967
Molecular FormulaC24H26FN3O2S
Molecular Weight439.56 g/mol
Exact Mass439.17
IUPAC Name3-(3-fluorophenyl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid
SMILESO=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)cs1)c1cccc(F)c1
InChIInChI=1S/C24H26FN3O2S/c25-19-6-1-4-17(12-19)18(14-23(29)30)13-22-27-21(15-31-22)8-2-7-20-10-9-16-5-3-11-26-24(16)28-20/h1,4,6,9-10,12,15,18H,2-3,5,7-8,11,13-14H2,(H,26,28)(H,29,30)
InChIKeyNWTMVFILRVHOHS-UHFFFAOYSA-N
XLogP5.01
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-Fluoro-phenyl)-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 10200045
3-(2-Methylbenzo[d]thiazol-5-yl)-4-(2-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)butanoic acid
CID 9983143
4-(2-(3-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)-3-p-tolylbutanoic acid
CID 10003119
3-(3,4-Difluorophenyl)-4-(2-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)butanoic acid
CID 10027119
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-(3-Fluorophenyl)-4-(2-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)butanoic acid
CID 10410948
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-(4-Chlorophenyl)-4-(2-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)butanoic acid
CID 10479186
3-(3-Fluoro-4-methoxyphenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
CID 10479802
US9120785, Example 10
CID 70675827
(E)-3-(3-Fluoro-phenyl)-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-non-4-enoic acid
CID 44396497
2-(4-(2-Amino-6-fluoropyridin-4-yl)-2-(bis(4-fluorophenyl)methyl)thiazol-5-yl)acetic acid
CID 46229886

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid?
The IUPAC name of 3-(3-fluorophenyl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid (CID 10296967) is 3-(3-fluorophenyl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid.
What is the SMILES notation for 3-(3-fluorophenyl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid?
The canonical SMILES for 3-(3-fluorophenyl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid is O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)cs1)c1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid?
The InChIKey is NWTMVFILRVHOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2S/c25-19-6-1-4-17(12-19)18(14-23(29)30)13-22-27-21(15-31-22)8-2-7-20-10-9-16-5-3-11-26-24(16)28-20/h1,4,6,9-10,12,15,18H,2-3,5,7-8,11,13-14H2,(H,26,28)(H,29,30).
What are the key properties of 3-(3-fluorophenyl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid?
3-(3-fluorophenyl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid has a molecular weight of 439.56 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid is sourced from PubChem (CID 10296967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).