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

C27H29N7O4S — CID 142553000

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

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-(2-hydroxypropan-2-yl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate (PubChem CID 142553000) has the molecular formula C27H29N7O4S and a molecular weight of 547.64 g/mol. Its IUPAC name is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-(2-hydroxypropan-2-yl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate.

Molecular Properties

• Compound Name: [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-(2-hydroxypropan-2-yl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate
• PubChem CID: 142553000
• Molecular Formula: C27H29N7O4S
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.20
• IUPAC Name: [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-(2-hydroxypropan-2-yl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate
• SMILES: [H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1nc(C(C)(C)O)sc1N1CCOCC1
• InChI: InChI=1S/C27H29N7O4S/c1-27(2,36)25-32-20(24(39-25)34-12-14-37-15-13-34)21(28)38-26(29)33-22-23(35)30-18-11-7-6-10-17(18)19(31-22)16-8-4-3-5-9-16/h3-11,22,28,36H,12-15H2,1-2H3,(H2,29,33)(H,30,35)/b28-21+
• InChIKey: RRHKIBLYYGYSCW-SGWCAAJKSA-N
• XLogP: 2.68
• TPSA: 158.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-(2-hydroxypropan-2-yl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate (CID 142553000) is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-(2-hydroxypropan-2-yl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate.

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

The canonical SMILES for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-(2-hydroxypropan-2-yl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate is [H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1nc(C(C)(C)O)sc1N1CCOCC1.

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

The InChIKey is RRHKIBLYYGYSCW-SGWCAAJKSA-N. The full InChI is InChI=1S/C27H29N7O4S/c1-27(2,36)25-32-20(24(39-25)34-12-14-37-15-13-34)21(28)38-26(29)33-22-23(35)30-18-11-7-6-10-17(18)19(31-22)16-8-4-3-5-9-16/h3-11,22,28,36H,12-15H2,1-2H3,(H2,29,33)(H,30,35)/b28-21+.

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

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-(2-hydroxypropan-2-yl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate has a molecular weight of 547.64 g/mol, XLogP of 2.68, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-(2-hydroxypropan-2-yl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate is sourced from PubChem (CID 142553000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).