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

C26H31N3O4S — CID 10073952

IUPAC3-(3,5-dimethoxyphenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
SMILESCOc1cc(OC)cc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)c1
InChIInChI=1S/C26H31N3O4S/c1-32-22-12-19(13-23(15-22)33-2)18(14-25(30)31)11-21-16-34-24(28-21)7-3-6-20-9-8-17-5-4-10-27-26(17)29-20/h8-9,12-13,15-16,18H,3-7,10-11,14H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyUBSZHEXPLSECRR-UHFFFAOYSA-N
MW481.62 g/mol
LogP4.89
Rot. Bonds11

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

3-(3,5-dimethoxyphenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid (PubChem CID 10073952) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-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-(3,5-dimethoxyphenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
PubChem CID10073952
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name3-(3,5-dimethoxyphenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
SMILESCOc1cc(OC)cc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)c1
InChIInChI=1S/C26H31N3O4S/c1-32-22-12-19(13-23(15-22)33-2)18(14-25(30)31)11-21-16-34-24(28-21)7-3-6-20-9-8-17-5-4-10-27-26(17)29-20/h8-9,12-13,15-16,18H,3-7,10-11,14H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyUBSZHEXPLSECRR-UHFFFAOYSA-N
XLogP4.89
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(6-Methoxypyridin-3-yl)-4-(2-(4-(4-thiomorpholinopyridin-2-ylamino)butyl)thiazol-4-yl)butanoic acid
CID 10414569
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
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
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
(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid
CID 134498627
(3R)-3-(3-fluoro-4-methoxyphenyl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid
CID 134498847
3-(3-Fluoro-4-methoxyphenyl)-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid
CID 134498849

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-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-(3,5-dimethoxyphenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid (CID 10073952) is 3-(3,5-dimethoxyphenyl)-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-(3,5-dimethoxyphenyl)-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-(3,5-dimethoxyphenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid is COc1cc(OC)cc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is UBSZHEXPLSECRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-32-22-12-19(13-23(15-22)33-2)18(14-25(30)31)11-21-16-34-24(28-21)7-3-6-20-9-8-17-5-4-10-27-26(17)29-20/h8-9,12-13,15-16,18H,3-7,10-11,14H2,1-2H3,(H,27,29)(H,30,31).
What are the key properties of 3-(3,5-dimethoxyphenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?
3-(3,5-dimethoxyphenyl)-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 481.62 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-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 10073952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).