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

C24H25F2N3O2S — CID 10027119

IUPAC3-(3,4-difluorophenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1ccc(F)c(F)c1
InChIInChI=1S/C24H25F2N3O2S/c25-20-9-7-16(12-21(20)26)17(13-23(30)31)11-19-14-32-22(28-19)5-1-4-18-8-6-15-3-2-10-27-24(15)29-18/h6-9,12,14,17H,1-5,10-11,13H2,(H,27,29)(H,30,31)
InChIKeyQCZXVUVLNOHNFI-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.15
Rot. Bonds9

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

3-(3,4-difluorophenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid (PubChem CID 10027119) has the molecular formula C24H25F2N3O2S and a molecular weight of 457.55 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
PubChem CID10027119
Molecular FormulaC24H25F2N3O2S
Molecular Weight457.55 g/mol
Exact Mass457.16
IUPAC Name3-(3,4-difluorophenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1ccc(F)c(F)c1
InChIInChI=1S/C24H25F2N3O2S/c25-20-9-7-16(12-21(20)26)17(13-23(30)31)11-19-14-32-22(28-19)5-1-4-18-8-6-15-3-2-10-27-24(15)29-18/h6-9,12,14,17H,1-5,10-11,13H2,(H,27,29)(H,30,31)
InChIKeyQCZXVUVLNOHNFI-UHFFFAOYSA-N
XLogP5.15
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(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
2-(4-(2-Amino-6-fluoropyridin-4-yl)-2-(bis(4-fluorophenyl)methyl)thiazol-5-yl)acetic acid
CID 46229886
2-(2-(Bis(4-fluorophenyl)methyl)-4-(2-(methylamino)pyridin-4-yl)thiazol-5-yl)acetic acid
CID 46229940
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
3-(4-Fluorophenyl)-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 10437642
3-(4-Fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid
CID 10437643

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 3-(3,4-difluorophenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid (CID 10027119) is 3-(3,4-difluorophenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 3-(3,4-difluorophenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 3-(3,4-difluorophenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid is O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1ccc(F)c(F)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is QCZXVUVLNOHNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O2S/c25-20-9-7-16(12-21(20)26)17(13-23(30)31)11-19-14-32-22(28-19)5-1-4-18-8-6-15-3-2-10-27-24(15)29-18/h6-9,12,14,17H,1-5,10-11,13H2,(H,27,29)(H,30,31).
What are the key properties of 3-(3,4-difluorophenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?
3-(3,4-difluorophenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 457.55 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 10027119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).