2-(2-amino-4-methyliminopent-2-en-3-yl)-N-[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

C27H34N8O3S — CID 174019342

About 2-(2-amino-4-methyliminopent-2-en-3-yl)-N-[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

2-(2-amino-4-methyliminopent-2-en-3-yl)-N-[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (PubChem CID 174019342) has the molecular formula C27H34N8O3S and a molecular weight of 550.69 g/mol. Its IUPAC name is 2-(2-amino-4-methyliminopent-2-en-3-yl)-N-[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.

Molecular Properties

• Compound Name: 2-(2-amino-4-methyliminopent-2-en-3-yl)-N-[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
• PubChem CID: 174019342
• Molecular Formula: C27H34N8O3S
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.25
• IUPAC Name: 2-(2-amino-4-methyliminopent-2-en-3-yl)-N-[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
• SMILES: C/N=C(\C)C(=C(C)N)c1cn2ncc(C(=O)Nc3cc(C(=O)NCCN4CCCC45COC5)cnc3C)c2s1
• InChI: InChI=1S/C27H34N8O3S/c1-16(28)23(18(3)29-4)22-13-35-26(39-22)20(12-32-35)25(37)33-21-10-19(11-31-17(21)2)24(36)30-7-9-34-8-5-6-27(34)14-38-15-27/h10-13H,5-9,14-15,28H2,1-4H3,(H,30,36)(H,33,37)/b23-16?,29-18+
• InChIKey: HDDQGCPVUWXLPU-BHUIVFTKSA-N
• XLogP: 2.73
• TPSA: 139.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-methyliminopent-2-en-3-yl)-N-[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

The IUPAC name of 2-(2-amino-4-methyliminopent-2-en-3-yl)-N-[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (CID 174019342) is 2-(2-amino-4-methyliminopent-2-en-3-yl)-N-[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.

What is the SMILES notation for 2-(2-amino-4-methyliminopent-2-en-3-yl)-N-[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

The canonical SMILES for 2-(2-amino-4-methyliminopent-2-en-3-yl)-N-[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is C/N=C(\C)C(=C(C)N)c1cn2ncc(C(=O)Nc3cc(C(=O)NCCN4CCCC45COC5)cnc3C)c2s1.

What is the InChIKey of 2-(2-amino-4-methyliminopent-2-en-3-yl)-N-[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

The InChIKey is HDDQGCPVUWXLPU-BHUIVFTKSA-N. The full InChI is InChI=1S/C27H34N8O3S/c1-16(28)23(18(3)29-4)22-13-35-26(39-22)20(12-32-35)25(37)33-21-10-19(11-31-17(21)2)24(36)30-7-9-34-8-5-6-27(34)14-38-15-27/h10-13H,5-9,14-15,28H2,1-4H3,(H,30,36)(H,33,37)/b23-16?,29-18+.

What are the key properties of 2-(2-amino-4-methyliminopent-2-en-3-yl)-N-[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

2-(2-amino-4-methyliminopent-2-en-3-yl)-N-[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide has a molecular weight of 550.69 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-4-methyliminopent-2-en-3-yl)-N-[2-methyl-5-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is sourced from PubChem (CID 174019342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).