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

C25H27N3O4S — CID 10226804

IUPAC3-(1,3-benzodioxol-5-yl)-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)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H27N3O4S/c29-24(30)13-18(17-7-9-21-22(11-17)32-15-31-21)12-23-27-20(14-33-23)5-1-4-19-8-6-16-3-2-10-26-25(16)28-19/h6-9,11,14,18H,1-5,10,12-13,15H2,(H,26,28)(H,29,30)
InChIKeyTVOKBYBZLJJEHI-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.60
Rot. Bonds9

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

3-(1,3-benzodioxol-5-yl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid (PubChem CID 10226804) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid
PubChem CID10226804
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-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)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H27N3O4S/c29-24(30)13-18(17-7-9-21-22(11-17)32-15-31-21)12-23-27-20(14-33-23)5-1-4-19-8-6-16-3-2-10-26-25(16)28-19/h6-9,11,14,18H,1-5,10,12-13,15H2,(H,26,28)(H,29,30)
InChIKeyTVOKBYBZLJJEHI-UHFFFAOYSA-N
XLogP4.60
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,3-benzodioxol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1H-pyrazol-5-yl]butanoic acid
CID 10160963
3-(1,3-benzodioxol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2,3-dihydro-1,3,4-oxadiazol-2-yl]butanoic acid
CID 142918074
(3S)-3-(6-oxo-1H-pyridin-3-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
CID 10252594
3-(1,3-benzodioxol-5-yl)-4-[1-(4-chlorophenyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
CID 10347808
(3S)-3-(1,3-benzodioxol-5-yl)-4-[1-[(4-methyl-1,3-dioxetan-2-yl)methyl]-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
CID 67560790
3-(1,3-benzodioxol-5-yl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]imidazol-1-yl]butanoic acid
CID 10183164
3-(1,3-benzodioxol-5-yl)-4-[1-[2-(methylideneamino)ethyl]-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
CID 59981030
3-[3-tert-butyl-5-[1-(difluoromethyl)cyclopropyl]phenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
CID 153388810
ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoate
CID 59988811
ethyl (3S)-3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate
CID 59981028
3-(3-bromophenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 10483708
3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 10096029

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid (CID 10226804) is 3-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid?
The InChIKey is TVOKBYBZLJJEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c29-24(30)13-18(17-7-9-21-22(11-17)32-15-31-21)12-23-27-20(14-33-23)5-1-4-19-8-6-16-3-2-10-26-25(16)28-19/h6-9,11,14,18H,1-5,10,12-13,15H2,(H,26,28)(H,29,30).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid?
3-(1,3-benzodioxol-5-yl)-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 465.58 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-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 10226804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).