N'-diazenyl-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propanimidamide

C22H25N7O2S — CID 137121656

About N'-diazenyl-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propanimidamide

N'-diazenyl-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propanimidamide (PubChem CID 137121656) has the molecular formula C22H25N7O2S and a molecular weight of 451.56 g/mol. Its IUPAC name is N'-diazenyl-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propanimidamide.

Molecular Properties

• Compound Name: N'-diazenyl-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propanimidamide
• PubChem CID: 137121656
• Molecular Formula: C22H25N7O2S
• Molecular Weight: 451.56 g/mol
• Exact Mass: 451.18
• IUPAC Name: N'-diazenyl-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propanimidamide
• SMILES: [H]/N=N/N=C(N)CCNc1cc(N2CCS(=O)(=O)c3ccccc3C2)nc2ccc(C)cc12
• InChI: InChI=1S/C22H25N7O2S/c1-15-6-7-18-17(12-15)19(25-9-8-21(23)27-28-24)13-22(26-18)29-10-11-32(30,31)20-5-3-2-4-16(20)14-29/h2-7,12-13H,8-11,14H2,1H3,(H,25,26)(H3,23,24,27)
• InChIKey: NADDDTPHOMMQDY-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 136.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.56
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-diazenyl-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propanimidamide?

The IUPAC name of N'-diazenyl-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propanimidamide (CID 137121656) is N'-diazenyl-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propanimidamide.

What is the SMILES notation for N'-diazenyl-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propanimidamide?

The canonical SMILES for N'-diazenyl-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propanimidamide is [H]/N=N/N=C(N)CCNc1cc(N2CCS(=O)(=O)c3ccccc3C2)nc2ccc(C)cc12.

What is the InChIKey of N'-diazenyl-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propanimidamide?

The InChIKey is NADDDTPHOMMQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2S/c1-15-6-7-18-17(12-15)19(25-9-8-21(23)27-28-24)13-22(26-18)29-10-11-32(30,31)20-5-3-2-4-16(20)14-29/h2-7,12-13H,8-11,14H2,1H3,(H,25,26)(H3,23,24,27).

What are the key properties of N'-diazenyl-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propanimidamide?

N'-diazenyl-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propanimidamide has a molecular weight of 451.56 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-diazenyl-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propanimidamide is sourced from PubChem (CID 137121656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).