2-(3-amino-1-methyliminobut-2-en-2-yl)-N-[5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

C26H32N8O2S — CID 174019323

About 2-(3-amino-1-methyliminobut-2-en-2-yl)-N-[5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

2-(3-amino-1-methyliminobut-2-en-2-yl)-N-[5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (PubChem CID 174019323) has the molecular formula C26H32N8O2S and a molecular weight of 520.66 g/mol. Its IUPAC name is 2-(3-amino-1-methyliminobut-2-en-2-yl)-N-[5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.

Molecular Properties

• Compound Name: 2-(3-amino-1-methyliminobut-2-en-2-yl)-N-[5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
• PubChem CID: 174019323
• Molecular Formula: C26H32N8O2S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.24
• IUPAC Name: 2-(3-amino-1-methyliminobut-2-en-2-yl)-N-[5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
• SMILES: C/N=C/C(=C(C)N)c1cn2ncc(C(=O)Nc3cc(C(=O)NCCN4CC5CCC4C5)cnc3C)c2s1
• InChI: InChI=1S/C26H32N8O2S/c1-15(27)20(11-28-3)23-14-34-26(37-23)21(12-31-34)25(36)32-22-9-18(10-30-16(22)2)24(35)29-6-7-33-13-17-4-5-19(33)8-17/h9-12,14,17,19H,4-8,13,27H2,1-3H3,(H,29,35)(H,32,36)/b20-15?,28-11+
• InChIKey: YSSUILMMTXXUMK-JLCVDWQJSA-N
• XLogP: 2.96
• TPSA: 130.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1-methyliminobut-2-en-2-yl)-N-[5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

The IUPAC name of 2-(3-amino-1-methyliminobut-2-en-2-yl)-N-[5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (CID 174019323) is 2-(3-amino-1-methyliminobut-2-en-2-yl)-N-[5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.

What is the SMILES notation for 2-(3-amino-1-methyliminobut-2-en-2-yl)-N-[5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

The canonical SMILES for 2-(3-amino-1-methyliminobut-2-en-2-yl)-N-[5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is C/N=C/C(=C(C)N)c1cn2ncc(C(=O)Nc3cc(C(=O)NCCN4CC5CCC4C5)cnc3C)c2s1.

What is the InChIKey of 2-(3-amino-1-methyliminobut-2-en-2-yl)-N-[5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

The InChIKey is YSSUILMMTXXUMK-JLCVDWQJSA-N. The full InChI is InChI=1S/C26H32N8O2S/c1-15(27)20(11-28-3)23-14-34-26(37-23)21(12-31-34)25(36)32-22-9-18(10-30-16(22)2)24(35)29-6-7-33-13-17-4-5-19(33)8-17/h9-12,14,17,19H,4-8,13,27H2,1-3H3,(H,29,35)(H,32,36)/b20-15?,28-11+.

What are the key properties of 2-(3-amino-1-methyliminobut-2-en-2-yl)-N-[5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

2-(3-amino-1-methyliminobut-2-en-2-yl)-N-[5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide has a molecular weight of 520.66 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-1-methyliminobut-2-en-2-yl)-N-[5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is sourced from PubChem (CID 174019323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).