(Z)-3-amino-N-[5-[[2-(5-azaspiro[2.4]heptan-5-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[5-(2-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]prop-2-enamide

C26H29N7O3S — CID 171408648

About (Z)-3-amino-N-[5-[[2-(5-azaspiro[2.4]heptan-5-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[5-(2-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]prop-2-enamide

(Z)-3-amino-N-[5-[[2-(5-azaspiro[2.4]heptan-5-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[5-(2-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 171408648) has the molecular formula C26H29N7O3S and a molecular weight of 519.63 g/mol. Its IUPAC name is (Z)-3-amino-N-[5-[[2-(5-azaspiro[2.4]heptan-5-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[5-(2-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-amino-N-[5-[[2-(5-azaspiro[2.4]heptan-5-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[5-(2-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 171408648
• Molecular Formula: C26H29N7O3S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.21
• IUPAC Name: (Z)-3-amino-N-[5-[[2-(5-azaspiro[2.4]heptan-5-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[5-(2-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: COc1ncccc1-c1cnc(/C(=C\N)C(=O)Nc2cc(NC(=O)CN3CCC4(CC4)C3)cnc2C)s1
• InChI: InChI=1S/C26H29N7O3S/c1-16-20(10-17(12-29-16)31-22(34)14-33-9-7-26(15-33)5-6-26)32-23(35)19(11-27)25-30-13-21(37-25)18-4-3-8-28-24(18)36-2/h3-4,8,10-13H,5-7,9,14-15,27H2,1-2H3,(H,31,34)(H,32,35)/b19-11-
• InChIKey: YGRHHOFYQRUWKS-ODLFYWEKSA-N
• XLogP: 3.28
• TPSA: 135.36 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	519.63
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-N-[5-[[2-(5-azaspiro[2.4]heptan-5-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[5-(2-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of (Z)-3-amino-N-[5-[[2-(5-azaspiro[2.4]heptan-5-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[5-(2-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 171408648) is (Z)-3-amino-N-[5-[[2-(5-azaspiro[2.4]heptan-5-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[5-(2-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]prop-2-enamide.

What is the SMILES notation for (Z)-3-amino-N-[5-[[2-(5-azaspiro[2.4]heptan-5-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[5-(2-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]prop-2-enamide?

The canonical SMILES for (Z)-3-amino-N-[5-[[2-(5-azaspiro[2.4]heptan-5-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[5-(2-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]prop-2-enamide is COc1ncccc1-c1cnc(/C(=C\N)C(=O)Nc2cc(NC(=O)CN3CCC4(CC4)C3)cnc2C)s1.

What is the InChIKey of (Z)-3-amino-N-[5-[[2-(5-azaspiro[2.4]heptan-5-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[5-(2-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]prop-2-enamide?

The InChIKey is YGRHHOFYQRUWKS-ODLFYWEKSA-N. The full InChI is InChI=1S/C26H29N7O3S/c1-16-20(10-17(12-29-16)31-22(34)14-33-9-7-26(15-33)5-6-26)32-23(35)19(11-27)25-30-13-21(37-25)18-4-3-8-28-24(18)36-2/h3-4,8,10-13H,5-7,9,14-15,27H2,1-2H3,(H,31,34)(H,32,35)/b19-11-.

What are the key properties of (Z)-3-amino-N-[5-[[2-(5-azaspiro[2.4]heptan-5-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[5-(2-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]prop-2-enamide?

(Z)-3-amino-N-[5-[[2-(5-azaspiro[2.4]heptan-5-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[5-(2-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 519.63 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-amino-N-[5-[[2-(5-azaspiro[2.4]heptan-5-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-[5-(2-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 171408648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).