5-(3,4-dimethoxyphenyl)-2-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine-7-carboxylic acid

C20H21N3O4S — CID 2560376

IUPAC5-(3,4-dimethoxyphenyl)-2-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine-7-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)c3sc(N4CCCCC4)nc3n2)cc1OC
InChIInChI=1S/C20H21N3O4S/c1-26-15-7-6-12(10-16(15)27-2)14-11-13(19(24)25)17-18(21-14)22-20(28-17)23-8-4-3-5-9-23/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,24,25)
InChIKeyZBLKPNYMTKPSHR-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.06
Rot. Bonds5

About 5-(3,4-dimethoxyphenyl)-2-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine-7-carboxylic acid

5-(3,4-dimethoxyphenyl)-2-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine-7-carboxylic acid (PubChem CID 2560376) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-2-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-2-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine-7-carboxylic acid
PubChem CID2560376
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name5-(3,4-dimethoxyphenyl)-2-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine-7-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)c3sc(N4CCCCC4)nc3n2)cc1OC
InChIInChI=1S/C20H21N3O4S/c1-26-15-7-6-12(10-16(15)27-2)14-11-13(19(24)25)17-18(21-14)22-20(28-17)23-8-4-3-5-9-23/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,24,25)
InChIKeyZBLKPNYMTKPSHR-UHFFFAOYSA-N
XLogP4.06
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-2-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine-7-carboxylic acid?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-2-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine-7-carboxylic acid (CID 2560376) is 5-(3,4-dimethoxyphenyl)-2-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-2-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine-7-carboxylic acid?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-2-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine-7-carboxylic acid is COc1ccc(-c2cc(C(=O)O)c3sc(N4CCCCC4)nc3n2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-2-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine-7-carboxylic acid?
The InChIKey is ZBLKPNYMTKPSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-26-15-7-6-12(10-16(15)27-2)14-11-13(19(24)25)17-18(21-14)22-20(28-17)23-8-4-3-5-9-23/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,24,25).
What are the key properties of 5-(3,4-dimethoxyphenyl)-2-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine-7-carboxylic acid?
5-(3,4-dimethoxyphenyl)-2-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine-7-carboxylic acid has a molecular weight of 399.47 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-2-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 2560376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).