4-[5-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzoic acid

C23H28N4O3S — CID 68692951

IUPAC4-[5-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc3c(s2)CN(CC(=O)N2CCN(C4CCC4)CC2)CC3)cc1
InChIInChI=1S/C23H28N4O3S/c28-21(27-12-10-26(11-13-27)18-2-1-3-18)15-25-9-8-19-20(14-25)31-22(24-19)16-4-6-17(7-5-16)23(29)30/h4-7,18H,1-3,8-15H2,(H,29,30)
InChIKeyYAGZTBYQHXPXFL-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.56
Rot. Bonds5

About 4-[5-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzoic acid

4-[5-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzoic acid (PubChem CID 68692951) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-[5-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzoic acid
PubChem CID68692951
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name4-[5-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc3c(s2)CN(CC(=O)N2CCN(C4CCC4)CC2)CC3)cc1
InChIInChI=1S/C23H28N4O3S/c28-21(27-12-10-26(11-13-27)18-2-1-3-18)15-25-9-8-19-20(14-25)31-22(24-19)16-4-6-17(7-5-16)23(29)30/h4-7,18H,1-3,8-15H2,(H,29,30)
InChIKeyYAGZTBYQHXPXFL-UHFFFAOYSA-N
XLogP2.56
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzoic acid?
The IUPAC name of 4-[5-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzoic acid (CID 68692951) is 4-[5-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzoic acid is O=C(O)c1ccc(-c2nc3c(s2)CN(CC(=O)N2CCN(C4CCC4)CC2)CC3)cc1.
What is the InChIKey of 4-[5-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzoic acid?
The InChIKey is YAGZTBYQHXPXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c28-21(27-12-10-26(11-13-27)18-2-1-3-18)15-25-9-8-19-20(14-25)31-22(24-19)16-4-6-17(7-5-16)23(29)30/h4-7,18H,1-3,8-15H2,(H,29,30).
What are the key properties of 4-[5-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzoic acid?
4-[5-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzoic acid has a molecular weight of 440.57 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzoic acid is sourced from PubChem (CID 68692951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).