2-(3-aminopropoxy)-N-[[4-[3-(diaminomethylideneamino)propoxy]phenyl]methyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide

C34H36N6O4S — CID 45271552

About 2-(3-aminopropoxy)-N-[[4-[3-(diaminomethylideneamino)propoxy]phenyl]methyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide

2-(3-aminopropoxy)-N-[[4-[3-(diaminomethylideneamino)propoxy]phenyl]methyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 45271552) has the molecular formula C34H36N6O4S and a molecular weight of 624.77 g/mol. Its IUPAC name is 2-(3-aminopropoxy)-N-[[4-[3-(diaminomethylideneamino)propoxy]phenyl]methyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-(3-aminopropoxy)-N-[[4-[3-(diaminomethylideneamino)propoxy]phenyl]methyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 45271552
• Molecular Formula: C34H36N6O4S
• Molecular Weight: 624.77 g/mol
• Exact Mass: 624.25
• IUPAC Name: 2-(3-aminopropoxy)-N-[[4-[3-(diaminomethylideneamino)propoxy]phenyl]methyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
• SMILES: NCCCOc1ccccc1C(=O)N(Cc1ccc(OCCCN=C(N)N)cc1)c1nc2ccc(Oc3ccccc3)cc2s1
• InChI: InChI=1S/C34H36N6O4S/c35-18-6-20-43-30-11-5-4-10-28(30)32(41)40(23-24-12-14-25(15-13-24)42-21-7-19-38-33(36)37)34-39-29-17-16-27(22-31(29)45-34)44-26-8-2-1-3-9-26/h1-5,8-17,22H,6-7,18-21,23,35H2,(H4,36,37,38)
• InChIKey: AEYRJQSLOWITAB-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 151.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.77
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropoxy)-N-[[4-[3-(diaminomethylideneamino)propoxy]phenyl]methyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 2-(3-aminopropoxy)-N-[[4-[3-(diaminomethylideneamino)propoxy]phenyl]methyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide (CID 45271552) is 2-(3-aminopropoxy)-N-[[4-[3-(diaminomethylideneamino)propoxy]phenyl]methyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 2-(3-aminopropoxy)-N-[[4-[3-(diaminomethylideneamino)propoxy]phenyl]methyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 2-(3-aminopropoxy)-N-[[4-[3-(diaminomethylideneamino)propoxy]phenyl]methyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide is NCCCOc1ccccc1C(=O)N(Cc1ccc(OCCCN=C(N)N)cc1)c1nc2ccc(Oc3ccccc3)cc2s1.

What is the InChIKey of 2-(3-aminopropoxy)-N-[[4-[3-(diaminomethylideneamino)propoxy]phenyl]methyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is AEYRJQSLOWITAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O4S/c35-18-6-20-43-30-11-5-4-10-28(30)32(41)40(23-24-12-14-25(15-13-24)42-21-7-19-38-33(36)37)34-39-29-17-16-27(22-31(29)45-34)44-26-8-2-1-3-9-26/h1-5,8-17,22H,6-7,18-21,23,35H2,(H4,36,37,38).

What are the key properties of 2-(3-aminopropoxy)-N-[[4-[3-(diaminomethylideneamino)propoxy]phenyl]methyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide?

2-(3-aminopropoxy)-N-[[4-[3-(diaminomethylideneamino)propoxy]phenyl]methyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 624.77 g/mol, XLogP of 5.71, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-aminopropoxy)-N-[[4-[3-(diaminomethylideneamino)propoxy]phenyl]methyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 45271552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).