N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyridine-2-carboxamide

C22H23N5O4S — CID 90528530

About N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyridine-2-carboxamide

N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyridine-2-carboxamide (PubChem CID 90528530) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyridine-2-carboxamide
• PubChem CID: 90528530
• Molecular Formula: C22H23N5O4S
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.15
• IUPAC Name: N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyridine-2-carboxamide
• SMILES: COc1ccc(NC(=O)CN2CCc3nc(NC(=O)c4ccccn4)sc3C2)cc1OC
• InChI: InChI=1S/C22H23N5O4S/c1-30-17-7-6-14(11-18(17)31-2)24-20(28)13-27-10-8-15-19(12-27)32-22(25-15)26-21(29)16-5-3-4-9-23-16/h3-7,9,11H,8,10,12-13H2,1-2H3,(H,24,28)(H,25,26,29)
• InChIKey: XEOAEOWKDVBRAI-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyridine-2-carboxamide?

The IUPAC name of N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyridine-2-carboxamide (CID 90528530) is N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyridine-2-carboxamide?

The canonical SMILES for N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyridine-2-carboxamide is COc1ccc(NC(=O)CN2CCc3nc(NC(=O)c4ccccn4)sc3C2)cc1OC.

What is the InChIKey of N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyridine-2-carboxamide?

The InChIKey is XEOAEOWKDVBRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-30-17-7-6-14(11-18(17)31-2)24-20(28)13-27-10-8-15-19(12-27)32-22(25-15)26-21(29)16-5-3-4-9-23-16/h3-7,9,11H,8,10,12-13H2,1-2H3,(H,24,28)(H,25,26,29).

What are the key properties of N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyridine-2-carboxamide?

N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyridine-2-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 90528530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).