N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-methylquinolin-4-yl]propane-1,3-diamine;N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-methylquinolin-4-yl]propane-1,3-diamine

C44H52N8O4S2 — CID 160768107

About N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-methylquinolin-4-yl]propane-1,3-diamine;N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-methylquinolin-4-yl]propane-1,3-diamine

N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-methylquinolin-4-yl]propane-1,3-diamine;N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-methylquinolin-4-yl]propane-1,3-diamine (PubChem CID 160768107) has the molecular formula C44H52N8O4S2 and a molecular weight of 821.09 g/mol. Its IUPAC name is N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-methylquinolin-4-yl]propane-1,3-diamine;N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-methylquinolin-4-yl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-methylquinolin-4-yl]propane-1,3-diamine;N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-methylquinolin-4-yl]propane-1,3-diamine
• PubChem CID: 160768107
• Molecular Formula: C44H52N8O4S2
• Molecular Weight: 821.09 g/mol
• Exact Mass: 820.36
• IUPAC Name: N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-methylquinolin-4-yl]propane-1,3-diamine;N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-methylquinolin-4-yl]propane-1,3-diamine
• SMILES: Cc1ccc2c(NCCCN)cc(N3CCS(=O)(=O)c4ccccc4C3)nc2c1.Cc1cccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCCCN)c12
• InChI: InChI=1S/2C22H26N4O2S/c1-16-6-4-8-18-22(16)19(24-11-5-10-23)14-21(25-18)26-12-13-29(27,28)20-9-3-2-7-17(20)15-26;1-16-7-8-18-19(24-10-4-9-23)14-22(25-20(18)13-16)26-11-12-29(27,28)21-6-3-2-5-17(21)15-26/h2-4,6-9,14H,5,10-13,15,23H2,1H3,(H,24,25);2-3,5-8,13-14H,4,9-12,15,23H2,1H3,(H,24,25)
• InChIKey: RYYJFSADALNAJS-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 176.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.09
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-methylquinolin-4-yl]propane-1,3-diamine;N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-methylquinolin-4-yl]propane-1,3-diamine?

The IUPAC name of N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-methylquinolin-4-yl]propane-1,3-diamine;N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-methylquinolin-4-yl]propane-1,3-diamine (CID 160768107) is N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-methylquinolin-4-yl]propane-1,3-diamine;N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-methylquinolin-4-yl]propane-1,3-diamine.

What is the SMILES notation for N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-methylquinolin-4-yl]propane-1,3-diamine;N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-methylquinolin-4-yl]propane-1,3-diamine?

The canonical SMILES for N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-methylquinolin-4-yl]propane-1,3-diamine;N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-methylquinolin-4-yl]propane-1,3-diamine is Cc1ccc2c(NCCCN)cc(N3CCS(=O)(=O)c4ccccc4C3)nc2c1.Cc1cccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCCCN)c12.

What is the InChIKey of N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-methylquinolin-4-yl]propane-1,3-diamine;N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-methylquinolin-4-yl]propane-1,3-diamine?

The InChIKey is RYYJFSADALNAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H26N4O2S/c1-16-6-4-8-18-22(16)19(24-11-5-10-23)14-21(25-18)26-12-13-29(27,28)20-9-3-2-7-17(20)15-26;1-16-7-8-18-19(24-10-4-9-23)14-22(25-20(18)13-16)26-11-12-29(27,28)21-6-3-2-5-17(21)15-26/h2-4,6-9,14H,5,10-13,15,23H2,1H3,(H,24,25);2-3,5-8,13-14H,4,9-12,15,23H2,1H3,(H,24,25).

What are the key properties of N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-methylquinolin-4-yl]propane-1,3-diamine;N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-methylquinolin-4-yl]propane-1,3-diamine?

N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-methylquinolin-4-yl]propane-1,3-diamine;N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-methylquinolin-4-yl]propane-1,3-diamine has a molecular weight of 821.09 g/mol, XLogP of 6.20, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-methylquinolin-4-yl]propane-1,3-diamine;N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-methylquinolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 160768107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).