3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;amino 1,3-thiazole-4-carboximidate

C19H18N6O2S — CID 145236685

About 3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;amino 1,3-thiazole-4-carboximidate

3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;amino 1,3-thiazole-4-carboximidate (PubChem CID 145236685) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;amino 1,3-thiazole-4-carboximidate.

Molecular Properties

• Compound Name: 3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;amino 1,3-thiazole-4-carboximidate
• PubChem CID: 145236685
• Molecular Formula: C19H18N6O2S
• Molecular Weight: 394.46 g/mol
• Exact Mass: 394.12
• IUPAC Name: 3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;amino 1,3-thiazole-4-carboximidate
• SMILES: NC1N=C(c2ccccc2)c2ccccc2NC1=O.[H]/N=C(\ON)c1cscn1
• InChI: InChI=1S/C15H13N3O.C4H5N3OS/c16-14-15(19)17-12-9-5-4-8-11(12)13(18-14)10-6-2-1-3-7-10;5-4(8-6)3-1-9-2-7-3/h1-9,14H,16H2,(H,17,19);1-2,5H,6H2/b;5-4-
• InChIKey: KXEVKVYSYXFSCE-GUHKXDMSSA-N
• XLogP: 2.12
• TPSA: 139.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.46
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;amino 1,3-thiazole-4-carboximidate?

The IUPAC name of 3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;amino 1,3-thiazole-4-carboximidate (CID 145236685) is 3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;amino 1,3-thiazole-4-carboximidate.

What is the SMILES notation for 3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;amino 1,3-thiazole-4-carboximidate?

The canonical SMILES for 3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;amino 1,3-thiazole-4-carboximidate is NC1N=C(c2ccccc2)c2ccccc2NC1=O.[H]/N=C(\ON)c1cscn1.

What is the InChIKey of 3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;amino 1,3-thiazole-4-carboximidate?

The InChIKey is KXEVKVYSYXFSCE-GUHKXDMSSA-N. The full InChI is InChI=1S/C15H13N3O.C4H5N3OS/c16-14-15(19)17-12-9-5-4-8-11(12)13(18-14)10-6-2-1-3-7-10;5-4(8-6)3-1-9-2-7-3/h1-9,14H,16H2,(H,17,19);1-2,5H,6H2/b;5-4-.

What are the key properties of 3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;amino 1,3-thiazole-4-carboximidate?

3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;amino 1,3-thiazole-4-carboximidate has a molecular weight of 394.46 g/mol, XLogP of 2.12, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;amino 1,3-thiazole-4-carboximidate is sourced from PubChem (CID 145236685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).