N-[[1-[6-(4-amino-3-methoxyphenyl)-[1,2]thiazolo[4,3-b]pyridin-3-yl]piperidin-3-yl]methyl]pyrrolidine-1-carboxamide

C24H30N6O2S — CID 162666662

About N-[[1-[6-(4-amino-3-methoxyphenyl)-[1,2]thiazolo[4,3-b]pyridin-3-yl]piperidin-3-yl]methyl]pyrrolidine-1-carboxamide

N-[[1-[6-(4-amino-3-methoxyphenyl)-[1,2]thiazolo[4,3-b]pyridin-3-yl]piperidin-3-yl]methyl]pyrrolidine-1-carboxamide (PubChem CID 162666662) has the molecular formula C24H30N6O2S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-[[1-[6-(4-amino-3-methoxyphenyl)-[1,2]thiazolo[4,3-b]pyridin-3-yl]piperidin-3-yl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[6-(4-amino-3-methoxyphenyl)-[1,2]thiazolo[4,3-b]pyridin-3-yl]piperidin-3-yl]methyl]pyrrolidine-1-carboxamide
• PubChem CID: 162666662
• Molecular Formula: C24H30N6O2S
• Molecular Weight: 466.61 g/mol
• Exact Mass: 466.22
• IUPAC Name: N-[[1-[6-(4-amino-3-methoxyphenyl)-[1,2]thiazolo[4,3-b]pyridin-3-yl]piperidin-3-yl]methyl]pyrrolidine-1-carboxamide
• SMILES: COc1cc(-c2cnc3c(N4CCCC(CNC(=O)N5CCCC5)C4)snc3c2)ccc1N
• InChI: InChI=1S/C24H30N6O2S/c1-32-21-12-17(6-7-19(21)25)18-11-20-22(26-14-18)23(33-28-20)30-10-4-5-16(15-30)13-27-24(31)29-8-2-3-9-29/h6-7,11-12,14,16H,2-5,8-10,13,15,25H2,1H3,(H,27,31)
• InChIKey: XIMUSSHFQCWCLL-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.61
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[6-(4-amino-3-methoxyphenyl)-[1,2]thiazolo[4,3-b]pyridin-3-yl]piperidin-3-yl]methyl]pyrrolidine-1-carboxamide?

The IUPAC name of N-[[1-[6-(4-amino-3-methoxyphenyl)-[1,2]thiazolo[4,3-b]pyridin-3-yl]piperidin-3-yl]methyl]pyrrolidine-1-carboxamide (CID 162666662) is N-[[1-[6-(4-amino-3-methoxyphenyl)-[1,2]thiazolo[4,3-b]pyridin-3-yl]piperidin-3-yl]methyl]pyrrolidine-1-carboxamide.

What is the SMILES notation for N-[[1-[6-(4-amino-3-methoxyphenyl)-[1,2]thiazolo[4,3-b]pyridin-3-yl]piperidin-3-yl]methyl]pyrrolidine-1-carboxamide?

The canonical SMILES for N-[[1-[6-(4-amino-3-methoxyphenyl)-[1,2]thiazolo[4,3-b]pyridin-3-yl]piperidin-3-yl]methyl]pyrrolidine-1-carboxamide is COc1cc(-c2cnc3c(N4CCCC(CNC(=O)N5CCCC5)C4)snc3c2)ccc1N.

What is the InChIKey of N-[[1-[6-(4-amino-3-methoxyphenyl)-[1,2]thiazolo[4,3-b]pyridin-3-yl]piperidin-3-yl]methyl]pyrrolidine-1-carboxamide?

The InChIKey is XIMUSSHFQCWCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2S/c1-32-21-12-17(6-7-19(21)25)18-11-20-22(26-14-18)23(33-28-20)30-10-4-5-16(15-30)13-27-24(31)29-8-2-3-9-29/h6-7,11-12,14,16H,2-5,8-10,13,15,25H2,1H3,(H,27,31).

What are the key properties of N-[[1-[6-(4-amino-3-methoxyphenyl)-[1,2]thiazolo[4,3-b]pyridin-3-yl]piperidin-3-yl]methyl]pyrrolidine-1-carboxamide?

N-[[1-[6-(4-amino-3-methoxyphenyl)-[1,2]thiazolo[4,3-b]pyridin-3-yl]piperidin-3-yl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 466.61 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[6-(4-amino-3-methoxyphenyl)-[1,2]thiazolo[4,3-b]pyridin-3-yl]piperidin-3-yl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 162666662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).