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

C24H26FN3O3S — CID 134498477

IUPAC3-(3-fluoro-4-methoxyphenyl)-3-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)c2csc(CCCc3ccc4c(n3)NCCC4)n2)cc1F
InChIInChI=1S/C24H26FN3O3S/c1-31-21-10-8-16(12-19(21)25)18(13-23(29)30)20-14-32-22(28-20)6-2-5-17-9-7-15-4-3-11-26-24(15)27-17/h7-10,12,14,18H,2-6,11,13H2,1H3,(H,26,27)(H,29,30)
InChIKeyIRRAOOUFBQNPFO-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.83
Rot. Bonds9

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

3-(3-fluoro-4-methoxyphenyl)-3-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 134498477) has the molecular formula C24H26FN3O3S and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-3-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-3-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]propanoic acid
PubChem CID134498477
Molecular FormulaC24H26FN3O3S
Molecular Weight455.56 g/mol
Exact Mass455.17
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-3-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)c2csc(CCCc3ccc4c(n3)NCCC4)n2)cc1F
InChIInChI=1S/C24H26FN3O3S/c1-31-21-10-8-16(12-19(21)25)18(13-23(29)30)20-14-32-22(28-20)6-2-5-17-9-7-15-4-3-11-26-24(15)27-17/h7-10,12,14,18H,2-6,11,13H2,1H3,(H,26,27)(H,29,30)
InChIKeyIRRAOOUFBQNPFO-UHFFFAOYSA-N
XLogP4.83
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(3-fluoro-4-methoxyphenyl)-3-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]propanoic acid with MolForge

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Related Compounds

3-(Benzo[d][1,3]dioxol-5-yl)-4-(2-(3-(1-methyl-1,2,3,4-tetrahydropyrido[3,2-b]pyrazin-6-yl)propyl)thiazol-4-yl)butanoic acid
CID 21934501
3-(Benzo[d][1,3]dioxol-5-yl)-4-(2-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)butanoic acid
CID 9956141
3-(6-Methoxypyridin-3-yl)-4-(2-(3-(1-methyl-1,2,3,4-tetrahydropyrido[3,2-b]pyrazin-6-yl)propyl)thiazol-4-yl)butanoic acid
CID 10073290
3-(3,5-Dimethoxyphenyl)-4-(2-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)butanoic acid
CID 10073952
3-(6-Methoxypyridin-3-yl)-4-(2-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)butanoic acid
CID 10479033
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
(3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
CID 10412192
2-[(3-Fluorophenyl)methyl]-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid
CID 166023426
[2-(4-Fluoroanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid
CID 3145344
4-[4-[2-[6-(Methylamino)pyridin-2-yl]ethoxy]phenyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoic acid
CID 9847321
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
Ethyl 3-(3-fluoro-4-methoxyphenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoate
CID 21934514

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-3-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-3-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]propanoic acid (CID 134498477) is 3-(3-fluoro-4-methoxyphenyl)-3-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-3-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-3-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]propanoic acid is COc1ccc(C(CC(=O)O)c2csc(CCCc3ccc4c(n3)NCCC4)n2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-3-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is IRRAOOUFBQNPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3S/c1-31-21-10-8-16(12-19(21)25)18(13-23(29)30)20-14-32-22(28-20)6-2-5-17-9-7-15-4-3-11-26-24(15)27-17/h7-10,12,14,18H,2-6,11,13H2,1H3,(H,26,27)(H,29,30).
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-3-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]propanoic acid?
3-(3-fluoro-4-methoxyphenyl)-3-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 455.56 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxyphenyl)-3-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 134498477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).