2-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide

C76H70N10O9S2 — CID 159959058

About 2-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide

2-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide (PubChem CID 159959058) has the molecular formula C76H70N10O9S2 and a molecular weight of 1331.59 g/mol. Its IUPAC name is 2-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide
• PubChem CID: 159959058
• Molecular Formula: C76H70N10O9S2
• Molecular Weight: 1331.59 g/mol
• Exact Mass: 1330.48
• IUPAC Name: 2-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide
• SMILES: C=CC(=O)N1CC2(CC(c3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)s3)C2)C1.CC#CC(=O)N1CC2(CC(c3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)s3)C2)C1.CC#CC(=O)N1CCC(n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1
• InChI: InChI=1S/C26H23N3O3S.C25H24N4O3.C25H23N3O3S/c1-2-6-21(30)29-15-26(16-29)13-18(14-26)25-28-22(23(33-25)24(27)31)17-9-11-20(12-10-17)32-19-7-4-3-5-8-19;1-2-6-23(30)28-15-13-19(14-16-28)29-17-22(25(26)31)24(27-29)18-9-11-21(12-10-18)32-20-7-4-3-5-8-20;1-2-20(29)28-14-25(15-28)12-17(13-25)24-27-21(22(32-24)23(26)30)16-8-10-19(11-9-16)31-18-6-4-3-5-7-18/h3-5,7-12,18H,13-16H2,1H3,(H2,27,31);3-5,7-12,17,19H,13-16H2,1H3,(H2,26,31);2-11,17H,1,12-15H2,(H2,26,30)
• InChIKey: ODBXKUXEYHZBDM-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 261.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1331.59
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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 2-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide (CID 159959058) is 2-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide is C=CC(=O)N1CC2(CC(c3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)s3)C2)C1.CC#CC(=O)N1CC2(CC(c3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)s3)C2)C1.CC#CC(=O)N1CCC(n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1.

What is the InChIKey of 2-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide?

The InChIKey is ODBXKUXEYHZBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S.C25H24N4O3.C25H23N3O3S/c1-2-6-21(30)29-15-26(16-29)13-18(14-26)25-28-22(23(33-25)24(27)31)17-9-11-20(12-10-17)32-19-7-4-3-5-8-19;1-2-6-23(30)28-15-13-19(14-16-28)29-17-22(25(26)31)24(27-29)18-9-11-21(12-10-18)32-20-7-4-3-5-8-20;1-2-20(29)28-14-25(15-28)12-17(13-25)24-27-21(22(32-24)23(26)30)16-8-10-19(11-9-16)31-18-6-4-3-5-7-18/h3-5,7-12,18H,13-16H2,1H3,(H2,27,31);3-5,7-12,17,19H,13-16H2,1H3,(H2,26,31);2-11,17H,1,12-15H2,(H2,26,30).

What are the key properties of 2-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide?

2-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 1331.59 g/mol, XLogP of 12.65, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 159959058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).