5-amino-1-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide

C55H56N8O6S — CID 157127603

About 5-amino-1-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide

5-amino-1-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide (PubChem CID 157127603) has the molecular formula C55H56N8O6S and a molecular weight of 957.17 g/mol. Its IUPAC name is 5-amino-1-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 5-amino-1-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide
• PubChem CID: 157127603
• Molecular Formula: C55H56N8O6S
• Molecular Weight: 957.17 g/mol
• Exact Mass: 956.40
• IUPAC Name: 5-amino-1-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide
• SMILES: C=CC(=O)N1CCC2(CC1)CC(c1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)s1)C2.CC#CC(=O)N1CCC2(CC1)CC(n1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c1N)C2
• InChI: InChI=1S/C28H29N5O3.C27H27N3O3S/c1-2-6-23(34)32-15-13-28(14-16-32)17-20(18-28)33-26(29)24(27(30)35)25(31-33)19-9-11-22(12-10-19)36-21-7-4-3-5-8-21;1-2-22(31)30-14-12-27(13-15-30)16-19(17-27)26-29-23(24(34-26)25(28)32)18-8-10-21(11-9-18)33-20-6-4-3-5-7-20/h3-5,7-12,20H,13-18,29H2,1H3,(H2,30,35);2-11,19H,1,12-17H2,(H2,28,32)
• InChIKey: AIRMINQEDROARU-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 201.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.17
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide?

The IUPAC name of 5-amino-1-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide (CID 157127603) is 5-amino-1-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 5-amino-1-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for 5-amino-1-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide is C=CC(=O)N1CCC2(CC1)CC(c1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)s1)C2.CC#CC(=O)N1CCC2(CC1)CC(n1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c1N)C2.

What is the InChIKey of 5-amino-1-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide?

The InChIKey is AIRMINQEDROARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3.C27H27N3O3S/c1-2-6-23(34)32-15-13-28(14-16-32)17-20(18-28)33-26(29)24(27(30)35)25(31-33)19-9-11-22(12-10-19)36-21-7-4-3-5-8-21;1-2-22(31)30-14-12-27(13-15-30)16-19(17-27)26-29-23(24(34-26)25(28)32)18-8-10-21(11-9-18)33-20-6-4-3-5-7-20/h3-5,7-12,20H,13-18,29H2,1H3,(H2,30,35);2-11,19H,1,12-17H2,(H2,28,32).

What are the key properties of 5-amino-1-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide?

5-amino-1-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 957.17 g/mol, XLogP of 9.36, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 157127603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).