3-(1,3-benzothiazol-6-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid

C27H25N5O3S — CID 134500385

IUPAC3-(1,3-benzothiazol-6-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
SMILESO=C(O)CC(c1ccc2ncsc2c1)n1ncc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
InChIInChI=1S/C27H25N5O3S/c33-26(34)14-24(18-4-7-22-25(13-18)36-16-29-22)32-23-8-6-21(12-19(23)15-30-32)35-11-9-20-5-3-17-2-1-10-28-27(17)31-20/h3-8,12-13,15-16,24H,1-2,9-11,14H2,(H,28,31)(H,33,34)
InChIKeyXXYULBPKRZIUFK-UHFFFAOYSA-N
MW499.60 g/mol
LogP5.08
Rot. Bonds8

About 3-(1,3-benzothiazol-6-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid

3-(1,3-benzothiazol-6-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid (PubChem CID 134500385) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-6-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
PubChem CID134500385
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name3-(1,3-benzothiazol-6-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
SMILESO=C(O)CC(c1ccc2ncsc2c1)n1ncc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
InChIInChI=1S/C27H25N5O3S/c33-26(34)14-24(18-4-7-22-25(13-18)36-16-29-22)32-23-8-6-21(12-19(23)15-30-32)35-11-9-20-5-3-17-2-1-10-28-27(17)31-20/h3-8,12-13,15-16,24H,1-2,9-11,14H2,(H,28,31)(H,33,34)
InChIKeyXXYULBPKRZIUFK-UHFFFAOYSA-N
XLogP5.08
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
CID 134500084
3-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
CID 134498288
3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
CID 139415584
3-(1-methyl-2-oxo-4-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid
CID 158737705
3-(3-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid
CID 157378031
(3S)-3-(6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
CID 175555055
3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid
CID 148565538
(3R)-3-(2-methoxypyrimidin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid
CID 159686363
(3R)-3-quinoxalin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propane-1,1-diol
CID 155244351
(3R)-3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
CID 175555031
(3R)-3-[5-(1,3-dioxolan-2-yl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
CID 175555103
3-dibenzofuran-3-yl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
CID 134498284

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-6-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
The IUPAC name of 3-(1,3-benzothiazol-6-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid (CID 134500385) is 3-(1,3-benzothiazol-6-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-6-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
The canonical SMILES for 3-(1,3-benzothiazol-6-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid is O=C(O)CC(c1ccc2ncsc2c1)n1ncc2cc(OCCc3ccc4c(n3)NCCC4)ccc21.
What is the InChIKey of 3-(1,3-benzothiazol-6-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
The InChIKey is XXYULBPKRZIUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c33-26(34)14-24(18-4-7-22-25(13-18)36-16-29-22)32-23-8-6-21(12-19(23)15-30-32)35-11-9-20-5-3-17-2-1-10-28-27(17)31-20/h3-8,12-13,15-16,24H,1-2,9-11,14H2,(H,28,31)(H,33,34).
What are the key properties of 3-(1,3-benzothiazol-6-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
3-(1,3-benzothiazol-6-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid has a molecular weight of 499.60 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-6-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid is sourced from PubChem (CID 134500385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).