2-[2-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide

C30H33N5O3S — CID 134293319

About 2-[2-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide

2-[2-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 134293319) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is 2-[2-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 134293319
• Molecular Formula: C30H33N5O3S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.23
• IUPAC Name: 2-[2-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
• SMILES: C=C(/C=C/CN1CCOCC1)N1CC2(C1)CN(c1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)s1)C2
• InChI: InChI=1S/C30H33N5O3S/c1-22(6-5-13-33-14-16-37-17-15-33)34-18-30(19-34)20-35(21-30)29-32-26(27(39-29)28(31)36)23-9-11-25(12-10-23)38-24-7-3-2-4-8-24/h2-12H,1,13-21H2,(H2,31,36)/b6-5+
• InChIKey: NDRPJXMOUANBOX-AATRIKPKSA-N
• XLogP: 4.23
• TPSA: 84.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[2-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide (CID 134293319) is 2-[2-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[2-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[2-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide is C=C(/C=C/CN1CCOCC1)N1CC2(C1)CN(c1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)s1)C2.

What is the InChIKey of 2-[2-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide?

The InChIKey is NDRPJXMOUANBOX-AATRIKPKSA-N. The full InChI is InChI=1S/C30H33N5O3S/c1-22(6-5-13-33-14-16-37-17-15-33)34-18-30(19-34)20-35(21-30)29-32-26(27(39-29)28(31)36)23-9-11-25(12-10-23)38-24-7-3-2-4-8-24/h2-12H,1,13-21H2,(H2,31,36)/b6-5+.

What are the key properties of 2-[2-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide?

2-[2-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 543.69 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 134293319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).