N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

C29H31N7O4S — CID 170635945

About N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (PubChem CID 170635945) has the molecular formula C29H31N7O4S and a molecular weight of 573.68 g/mol. Its IUPAC name is N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
• PubChem CID: 170635945
• Molecular Formula: C29H31N7O4S
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.22
• IUPAC Name: N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
• SMILES: Cc1ncc(C(=O)NCCN2CC3CCC2CC3)cc1NC(=O)c1cnn2cc(-c3ccnc4c3OCCO4)sc12
• InChI: InChI=1S/C29H31N7O4S/c1-17-23(12-19(13-32-17)26(37)30-8-9-35-15-18-2-4-20(35)5-3-18)34-27(38)22-14-33-36-16-24(41-29(22)36)21-6-7-31-28-25(21)39-10-11-40-28/h6-7,12-14,16,18,20H,2-5,8-11,15H2,1H3,(H,30,37)(H,34,38)
• InChIKey: SDAYVOURQFQYFH-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 122.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

The IUPAC name of N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (CID 170635945) is N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.

What is the SMILES notation for N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

The canonical SMILES for N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is Cc1ncc(C(=O)NCCN2CC3CCC2CC3)cc1NC(=O)c1cnn2cc(-c3ccnc4c3OCCO4)sc12.

What is the InChIKey of N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

The InChIKey is SDAYVOURQFQYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O4S/c1-17-23(12-19(13-32-17)26(37)30-8-9-35-15-18-2-4-20(35)5-3-18)34-27(38)22-14-33-36-16-24(41-29(22)36)21-6-7-31-28-25(21)39-10-11-40-28/h6-7,12-14,16,18,20H,2-5,8-11,15H2,1H3,(H,30,37)(H,34,38).

What are the key properties of N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide has a molecular weight of 573.68 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is sourced from PubChem (CID 170635945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).