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

C31H29N7O4S — CID 138515045

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

[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-(2-methoxyphenyl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate (PubChem CID 138515045) has the molecular formula C31H29N7O4S and a molecular weight of 595.69 g/mol. Its IUPAC name is [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-(2-methoxyphenyl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate.

Molecular Properties

• Compound Name: [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-(2-methoxyphenyl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate
• PubChem CID: 138515045
• Molecular Formula: C31H29N7O4S
• Molecular Weight: 595.69 g/mol
• Exact Mass: 595.20
• IUPAC Name: [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-(2-methoxyphenyl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate
• SMILES: [H]/N=C(/O/C(N)=N/[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1nc(-c2ccccc2OC)sc1N1CCOCC1
• InChI: InChI=1S/C31H29N7O4S/c1-40-23-14-8-6-12-21(23)29-36-25(30(43-29)38-15-17-41-18-16-38)26(32)42-31(33)37-27-28(39)34-22-13-7-5-11-20(22)24(35-27)19-9-3-2-4-10-19/h2-14,27,32H,15-18H2,1H3,(H2,33,37)(H,34,39)/b32-26+/t27-/m1/s1
• InChIKey: FSQSLCRVDXURIU-DUGVVCFASA-N
• XLogP: 4.13
• TPSA: 147.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.69
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
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'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-(2-methoxyphenyl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate?

The IUPAC name of [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-(2-methoxyphenyl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate (CID 138515045) is [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-(2-methoxyphenyl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate.

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

The canonical SMILES for [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-(2-methoxyphenyl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate is [H]/N=C(/O/C(N)=N/[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1nc(-c2ccccc2OC)sc1N1CCOCC1.

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

The InChIKey is FSQSLCRVDXURIU-DUGVVCFASA-N. The full InChI is InChI=1S/C31H29N7O4S/c1-40-23-14-8-6-12-21(23)29-36-25(30(43-29)38-15-17-41-18-16-38)26(32)42-31(33)37-27-28(39)34-22-13-7-5-11-20(22)24(35-27)19-9-3-2-4-10-19/h2-14,27,32H,15-18H2,1H3,(H2,33,37)(H,34,39)/b32-26+/t27-/m1/s1.

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

[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-(2-methoxyphenyl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate has a molecular weight of 595.69 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-(2-methoxyphenyl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate is sourced from PubChem (CID 138515045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).