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

C27H28ClN5O3S — CID 10052945

IUPAC3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
SMILESCn1nc(CC(CC(=O)O)c2cnc(-c3ccc(Cl)cc3)s2)cc1OCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C27H28ClN5O3S/c1-33-24(36-12-10-21-9-6-17-3-2-11-29-26(17)31-21)15-22(32-33)13-19(14-25(34)35)23-16-30-27(37-23)18-4-7-20(28)8-5-18/h4-9,15-16,19H,2-3,10-14H2,1H3,(H,29,31)(H,34,35)
InChIKeyXKXMEMPIHRKAQX-UHFFFAOYSA-N
MW538.07 g/mol
LogP5.37
Rot. Bonds10

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

3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid (PubChem CID 10052945) has the molecular formula C27H28ClN5O3S and a molecular weight of 538.07 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
PubChem CID10052945
Molecular FormulaC27H28ClN5O3S
Molecular Weight538.07 g/mol
Exact Mass537.16
IUPAC Name3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
SMILESCn1nc(CC(CC(=O)O)c2cnc(-c3ccc(Cl)cc3)s2)cc1OCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C27H28ClN5O3S/c1-33-24(36-12-10-21-9-6-17-3-2-11-29-26(17)31-21)15-22(32-33)13-19(14-25(34)35)23-16-30-27(37-23)18-4-7-20(28)8-5-18/h4-9,15-16,19H,2-3,10-14H2,1H3,(H,29,31)(H,34,35)
InChIKeyXKXMEMPIHRKAQX-UHFFFAOYSA-N
XLogP5.37
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.07
LogP ≤ 55.37
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-5-yl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?
The IUPAC name of 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid (CID 10052945) is 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?
The canonical SMILES for 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid is Cn1nc(CC(CC(=O)O)c2cnc(-c3ccc(Cl)cc3)s2)cc1OCCc1ccc2c(n1)NCCC2.
What is the InChIKey of 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?
The InChIKey is XKXMEMPIHRKAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O3S/c1-33-24(36-12-10-21-9-6-17-3-2-11-29-26(17)31-21)15-22(32-33)13-19(14-25(34)35)23-16-30-27(37-23)18-4-7-20(28)8-5-18/h4-9,15-16,19H,2-3,10-14H2,1H3,(H,29,31)(H,34,35).
What are the key properties of 3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?
3-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid has a molecular weight of 538.07 g/mol, XLogP of 5.37, 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-5-yl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid is sourced from PubChem (CID 10052945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).