N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-(methylamino)-1,2,5-thiadiazole-3-carboxamide

C25H29N7O3S — CID 3634657

About N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-(methylamino)-1,2,5-thiadiazole-3-carboxamide

N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-(methylamino)-1,2,5-thiadiazole-3-carboxamide (PubChem CID 3634657) has the molecular formula C25H29N7O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-(methylamino)-1,2,5-thiadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-(methylamino)-1,2,5-thiadiazole-3-carboxamide
• PubChem CID: 3634657
• Molecular Formula: C25H29N7O3S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.21
• IUPAC Name: N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-(methylamino)-1,2,5-thiadiazole-3-carboxamide
• SMILES: CCOc1ccc(C=NNC(=O)c2nsnc2NC)cc1CN1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C25H29N7O3S/c1-3-35-21-8-7-16(11-27-28-25(34)23-24(26-2)30-36-29-23)9-19(21)15-31-12-17-10-18(14-31)20-5-4-6-22(33)32(20)13-17/h4-9,11,17-18H,3,10,12-15H2,1-2H3,(H,26,30)(H,28,34)
• InChIKey: ZOFOBYDJGMSQOM-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 113.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-(methylamino)-1,2,5-thiadiazole-3-carboxamide?

The IUPAC name of N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-(methylamino)-1,2,5-thiadiazole-3-carboxamide (CID 3634657) is N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-(methylamino)-1,2,5-thiadiazole-3-carboxamide.

What is the SMILES notation for N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-(methylamino)-1,2,5-thiadiazole-3-carboxamide?

The canonical SMILES for N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-(methylamino)-1,2,5-thiadiazole-3-carboxamide is CCOc1ccc(C=NNC(=O)c2nsnc2NC)cc1CN1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-(methylamino)-1,2,5-thiadiazole-3-carboxamide?

The InChIKey is ZOFOBYDJGMSQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3S/c1-3-35-21-8-7-16(11-27-28-25(34)23-24(26-2)30-36-29-23)9-19(21)15-31-12-17-10-18(14-31)20-5-4-6-22(33)32(20)13-17/h4-9,11,17-18H,3,10,12-15H2,1-2H3,(H,26,30)(H,28,34).

What are the key properties of N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-(methylamino)-1,2,5-thiadiazole-3-carboxamide?

N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-(methylamino)-1,2,5-thiadiazole-3-carboxamide has a molecular weight of 507.62 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-(methylamino)-1,2,5-thiadiazole-3-carboxamide is sourced from PubChem (CID 3634657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).