[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-(1-methylcyclopropyl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate

C28H29N7O3S — CID 174021205

About [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-(1-methylcyclopropyl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate

[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-(1-methylcyclopropyl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate (PubChem CID 174021205) has the molecular formula C28H29N7O3S and a molecular weight of 543.65 g/mol. Its IUPAC name is [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-(1-methylcyclopropyl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate.

Molecular Properties

• Compound Name: [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-(1-methylcyclopropyl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate
• PubChem CID: 174021205
• Molecular Formula: C28H29N7O3S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.21
• IUPAC Name: [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-(1-methylcyclopropyl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate
• SMILES: [H]/N=C(/OC(N)=NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1nc(C2(C)CC2)sc1N1CCOCC1
• InChI: InChI=1S/C28H29N7O3S/c1-28(11-12-28)26-33-21(25(39-26)35-13-15-37-16-14-35)22(29)38-27(30)34-23-24(36)31-19-10-6-5-9-18(19)20(32-23)17-7-3-2-4-8-17/h2-10,23,29H,11-16H2,1H3,(H2,30,34)(H,31,36)/b29-22+
• InChIKey: IUOUFPRLBKSWTD-QUPMIFSKSA-N
• XLogP: 3.50
• TPSA: 138.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-(1-methylcyclopropyl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate?

The IUPAC name of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-(1-methylcyclopropyl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate (CID 174021205) is [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-(1-methylcyclopropyl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate.

What is the SMILES notation for [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-(1-methylcyclopropyl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate?

The canonical SMILES for [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-(1-methylcyclopropyl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate is [H]/N=C(/OC(N)=NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1nc(C2(C)CC2)sc1N1CCOCC1.

What is the InChIKey of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-(1-methylcyclopropyl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate?

The InChIKey is IUOUFPRLBKSWTD-QUPMIFSKSA-N. The full InChI is InChI=1S/C28H29N7O3S/c1-28(11-12-28)26-33-21(25(39-26)35-13-15-37-16-14-35)22(29)38-27(30)34-23-24(36)31-19-10-6-5-9-18(19)20(32-23)17-7-3-2-4-8-17/h2-10,23,29H,11-16H2,1H3,(H2,30,34)(H,31,36)/b29-22+.

What are the key properties of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-(1-methylcyclopropyl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate?

[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-(1-methylcyclopropyl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate has a molecular weight of 543.65 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-(1-methylcyclopropyl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate is sourced from PubChem (CID 174021205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).