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

C26H25ClN4O4S — CID 137351668

IUPAC3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid
SMILESO=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)no1)c1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C26H25ClN4O4S/c27-19-6-3-17(4-7-19)26-30-22(15-36-26)18(13-24(32)33)12-21-14-23(31-35-21)34-11-9-20-8-5-16-2-1-10-28-25(16)29-20/h3-8,14-15,18H,1-2,9-13H2,(H,28,29)(H,32,33)
InChIKeyWMALDCPKSHZQFH-UHFFFAOYSA-N
MW525.03 g/mol
LogP5.63
Rot. Bonds10

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

3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid (PubChem CID 137351668) has the molecular formula C26H25ClN4O4S and a molecular weight of 525.03 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid
PubChem CID137351668
Molecular FormulaC26H25ClN4O4S
Molecular Weight525.03 g/mol
Exact Mass524.13
IUPAC Name3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid
SMILESO=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)no1)c1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C26H25ClN4O4S/c27-19-6-3-17(4-7-19)26-30-22(15-36-26)18(13-24(32)33)12-21-14-23(31-35-21)34-11-9-20-8-5-16-2-1-10-28-25(16)29-20/h3-8,14-15,18H,1-2,9-13H2,(H,28,29)(H,32,33)
InChIKeyWMALDCPKSHZQFH-UHFFFAOYSA-N
XLogP5.63
TPSA110.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.03
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid?
The IUPAC name of 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid (CID 137351668) is 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid?
The canonical SMILES for 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid is O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)no1)c1csc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid?
The InChIKey is WMALDCPKSHZQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4S/c27-19-6-3-17(4-7-19)26-30-22(15-36-26)18(13-24(32)33)12-21-14-23(31-35-21)34-11-9-20-8-5-16-2-1-10-28-25(16)29-20/h3-8,14-15,18H,1-2,9-13H2,(H,28,29)(H,32,33).
What are the key properties of 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid?
3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid has a molecular weight of 525.03 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid is sourced from PubChem (CID 137351668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).