bis(5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide);4-(4-phenoxyphenyl)-2-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-1,3-thiazole-5-carboxamide

C78H79N13O9S — CID 158611567

About bis(5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide);4-(4-phenoxyphenyl)-2-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-1,3-thiazole-5-carboxamide

bis(5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide);4-(4-phenoxyphenyl)-2-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-1,3-thiazole-5-carboxamide (PubChem CID 158611567) has the molecular formula C78H79N13O9S and a molecular weight of 1374.64 g/mol. Its IUPAC name is bis(5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-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: bis(5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide);4-(4-phenoxyphenyl)-2-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-1,3-thiazole-5-carboxamide
• PubChem CID: 158611567
• Molecular Formula: C78H79N13O9S
• Molecular Weight: 1374.64 g/mol
• Exact Mass: 1373.58
• IUPAC Name: bis(5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-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.C=CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c3N)C2)C1.C=CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c3N)C2)C1
• InChI: InChI=1S/2C26H27N5O3.C26H25N3O3S/c2*1-2-21(32)30-13-12-26(16-30)14-18(15-26)31-24(27)22(25(28)33)23(29-31)17-8-10-20(11-9-17)34-19-6-4-3-5-7-19;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/h2*2-11,18H,1,12-16,27H2,(H2,28,33);2-11,18H,1,12-16H2,(H2,27,31)
• InChIKey: HWXAESPERHUNSH-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 318.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1374.64
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-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 bis(5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide);4-(4-phenoxyphenyl)-2-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-1,3-thiazole-5-carboxamide (CID 158611567) is bis(5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-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 bis(5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-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 bis(5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-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.C=CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c3N)C2)C1.C=CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c3N)C2)C1.

What is the InChIKey of bis(5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide);4-(4-phenoxyphenyl)-2-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-1,3-thiazole-5-carboxamide?

The InChIKey is HWXAESPERHUNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H27N5O3.C26H25N3O3S/c2*1-2-21(32)30-13-12-26(16-30)14-18(15-26)31-24(27)22(25(28)33)23(29-31)17-8-10-20(11-9-17)34-19-6-4-3-5-7-19;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/h2*2-11,18H,1,12-16,27H2,(H2,28,33);2-11,18H,1,12-16H2,(H2,27,31).

What are the key properties of bis(5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide);4-(4-phenoxyphenyl)-2-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-1,3-thiazole-5-carboxamide?

bis(5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-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 1374.64 g/mol, XLogP of 12.51, 18 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-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 158611567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).