4-[[N-[[7-amino-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide

C30H28F3N9O2S — CID 142027458

About 4-[[N-[[7-amino-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide

4-[[N-[[7-amino-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide (PubChem CID 142027458) has the molecular formula C30H28F3N9O2S and a molecular weight of 635.68 g/mol. Its IUPAC name is 4-[[N-[[7-amino-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide.

Molecular Properties

• Compound Name: 4-[[N-[[7-amino-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide
• PubChem CID: 142027458
• Molecular Formula: C30H28F3N9O2S
• Molecular Weight: 635.68 g/mol
• Exact Mass: 635.20
• IUPAC Name: 4-[[N-[[7-amino-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide
• SMILES: [H]/N=N/N=C(N)NC(=O)c1ccc(CN(C(=O)Nc2nc3cc(C(F)(F)F)cc(N)c3s2)c2ccc(C3=CCCCC3)cc2)cc1
• InChI: InChI=1S/C30H28F3N9O2S/c31-30(32,33)21-14-23(34)25-24(15-21)37-28(45-25)39-29(44)42(22-12-10-19(11-13-22)18-4-2-1-3-5-18)16-17-6-8-20(9-7-17)26(43)38-27(35)40-41-36/h4,6-15H,1-3,5,16,34H2,(H,37,39,44)(H4,35,36,38,40,43)
• InChIKey: FUSKZWIFLXBOPS-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 174.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.68
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 4-[[N-[[7-amino-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide?

The IUPAC name of 4-[[N-[[7-amino-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide (CID 142027458) is 4-[[N-[[7-amino-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide.

What is the SMILES notation for 4-[[N-[[7-amino-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide?

The canonical SMILES for 4-[[N-[[7-amino-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide is [H]/N=N/N=C(N)NC(=O)c1ccc(CN(C(=O)Nc2nc3cc(C(F)(F)F)cc(N)c3s2)c2ccc(C3=CCCCC3)cc2)cc1.

What is the InChIKey of 4-[[N-[[7-amino-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide?

The InChIKey is FUSKZWIFLXBOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N9O2S/c31-30(32,33)21-14-23(34)25-24(15-21)37-28(45-25)39-29(44)42(22-12-10-19(11-13-22)18-4-2-1-3-5-18)16-17-6-8-20(9-7-17)26(43)38-27(35)40-41-36/h4,6-15H,1-3,5,16,34H2,(H,37,39,44)(H4,35,36,38,40,43).

What are the key properties of 4-[[N-[[7-amino-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide?

4-[[N-[[7-amino-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide has a molecular weight of 635.68 g/mol, XLogP of 7.08, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[N-[[7-amino-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide is sourced from PubChem (CID 142027458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).