N-(3-imidazol-1-ylpropyl)-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]thiadiazole-4-carboxamide

C21H24N8O3S — CID 43819306

About N-(3-imidazol-1-ylpropyl)-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]thiadiazole-4-carboxamide

N-(3-imidazol-1-ylpropyl)-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]thiadiazole-4-carboxamide (PubChem CID 43819306) has the molecular formula C21H24N8O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]thiadiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-imidazol-1-ylpropyl)-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]thiadiazole-4-carboxamide
• PubChem CID: 43819306
• Molecular Formula: C21H24N8O3S
• Molecular Weight: 468.54 g/mol
• Exact Mass: 468.17
• IUPAC Name: N-(3-imidazol-1-ylpropyl)-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]thiadiazole-4-carboxamide
• SMILES: O=C(NCCCn1ccnc1)c1nnsc1NC(=O)N1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C21H24N8O3S/c30-17-4-1-3-16-15-9-14(11-29(16)17)10-28(12-15)21(32)24-20-18(25-26-33-20)19(31)23-5-2-7-27-8-6-22-13-27/h1,3-4,6,8,13-15H,2,5,7,9-12H2,(H,23,31)(H,24,32)
• InChIKey: BIBSRDNKDDHIBO-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 127.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.54
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]thiadiazole-4-carboxamide?

The IUPAC name of N-(3-imidazol-1-ylpropyl)-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]thiadiazole-4-carboxamide (CID 43819306) is N-(3-imidazol-1-ylpropyl)-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]thiadiazole-4-carboxamide.

What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]thiadiazole-4-carboxamide?

The canonical SMILES for N-(3-imidazol-1-ylpropyl)-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]thiadiazole-4-carboxamide is O=C(NCCCn1ccnc1)c1nnsc1NC(=O)N1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of N-(3-imidazol-1-ylpropyl)-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]thiadiazole-4-carboxamide?

The InChIKey is BIBSRDNKDDHIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O3S/c30-17-4-1-3-16-15-9-14(11-29(16)17)10-28(12-15)21(32)24-20-18(25-26-33-20)19(31)23-5-2-7-27-8-6-22-13-27/h1,3-4,6,8,13-15H,2,5,7,9-12H2,(H,23,31)(H,24,32).

What are the key properties of N-(3-imidazol-1-ylpropyl)-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]thiadiazole-4-carboxamide?

N-(3-imidazol-1-ylpropyl)-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]thiadiazole-4-carboxamide has a molecular weight of 468.54 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-imidazol-1-ylpropyl)-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]thiadiazole-4-carboxamide is sourced from PubChem (CID 43819306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).