5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-1,3-thiazole-5-carboxamide

C83H84N12O10S2 — CID 158098851

About 5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-1,3-thiazole-5-carboxamide

5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-1,3-thiazole-5-carboxamide (PubChem CID 158098851) has the molecular formula C83H84N12O10S2 and a molecular weight of 1473.79 g/mol. Its IUPAC name is 5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-1,3-thiazole-5-carboxamide
• PubChem CID: 158098851
• Molecular Formula: C83H84N12O10S2
• Molecular Weight: 1473.79 g/mol
• Exact Mass: 1472.59
• IUPAC Name: 5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-1,3-thiazole-5-carboxamide
• SMILES: C=CC(=O)N1CCC2(CC(c3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)s3)C2)C1.CC#CC(=O)N1CCC2(CC(c3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)s3)C2)C1.NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn(C2CC3(C2)CN(C(=O)/C=C/CN2CCOCC2)C3)c1N
• InChI: InChI=1S/C30H34N6O4.C27H25N3O3S.C26H25N3O3S/c31-28-26(29(32)38)27(21-8-10-24(11-9-21)40-23-5-2-1-3-6-23)33-36(28)22-17-30(18-22)19-35(20-30)25(37)7-4-12-34-13-15-39-16-14-34;1-2-6-22(31)30-14-13-27(17-30)15-19(16-27)26-29-23(24(34-26)25(28)32)18-9-11-21(12-10-18)33-20-7-4-3-5-8-20;1-2-21(30)29-13-12-26(16-29)14-18(15-26)25-28-22(23(33-25)24(27)31)17-8-10-20(11-9-17)32-19-6-4-3-5-7-19/h1-11,22H,12-20,31H2,(H2,32,38);3-5,7-12,19H,13-17H2,1H3,(H2,28,32);2-11,18H,1,12-16H2,(H2,27,31)/b7-4+
• InChIKey: FOZVOLDSGDTLHY-RDRKJGRWSA-N
• XLogP: 12.88
• TPSA: 299.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1473.79
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-1,3-thiazole-5-carboxamide?

The IUPAC name of 5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-1,3-thiazole-5-carboxamide (CID 158098851) is 5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for 5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-1,3-thiazole-5-carboxamide is C=CC(=O)N1CCC2(CC(c3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)s3)C2)C1.CC#CC(=O)N1CCC2(CC(c3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)s3)C2)C1.NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn(C2CC3(C2)CN(C(=O)/C=C/CN2CCOCC2)C3)c1N.

What is the InChIKey of 5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-1,3-thiazole-5-carboxamide?

The InChIKey is FOZVOLDSGDTLHY-RDRKJGRWSA-N. The full InChI is InChI=1S/C30H34N6O4.C27H25N3O3S.C26H25N3O3S/c31-28-26(29(32)38)27(21-8-10-24(11-9-21)40-23-5-2-1-3-6-23)33-36(28)22-17-30(18-22)19-35(20-30)25(37)7-4-12-34-13-15-39-16-14-34;1-2-6-22(31)30-14-13-27(17-30)15-19(16-27)26-29-23(24(34-26)25(28)32)18-9-11-21(12-10-18)33-20-7-4-3-5-8-20;1-2-21(30)29-13-12-26(16-29)14-18(15-26)25-28-22(23(33-25)24(27)31)17-8-10-20(11-9-17)32-19-6-4-3-5-7-19/h1-11,22H,12-20,31H2,(H2,32,38);3-5,7-12,19H,13-17H2,1H3,(H2,28,32);2-11,18H,1,12-16H2,(H2,27,31)/b7-4+;;.

What are the key properties of 5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-1,3-thiazole-5-carboxamide?

5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 1473.79 g/mol, XLogP of 12.88, 19 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 158098851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).