amino 5-[(3R)-3-methylmorpholin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazole-4-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C28H30F3N7O3S — CID 142552741

About amino 5-[(3R)-3-methylmorpholin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazole-4-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

amino 5-[(3R)-3-methylmorpholin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazole-4-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 142552741) has the molecular formula C28H30F3N7O3S and a molecular weight of 601.66 g/mol. Its IUPAC name is amino 5-[(3R)-3-methylmorpholin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazole-4-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: amino 5-[(3R)-3-methylmorpholin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazole-4-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 142552741
• Molecular Formula: C28H30F3N7O3S
• Molecular Weight: 601.66 g/mol
• Exact Mass: 601.21
• IUPAC Name: amino 5-[(3R)-3-methylmorpholin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazole-4-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: NC1N=C(c2ccccc2)c2ccccc2NC1=O.[H]/N=C(\ON)c1nc(C2(C(F)(F)F)CC2)sc1N1CCOC[C@H]1C
• InChI: InChI=1S/C15H13N3O.C13H17F3N4O2S/c16-14-15(19)17-12-9-5-4-8-11(12)13(18-14)10-6-2-1-3-7-10;1-7-6-21-5-4-20(7)10-8(9(17)22-18)19-11(23-10)12(2-3-12)13(14,15)16/h1-9,14H,16H2,(H,17,19);7,17H,2-6,18H2,1H3/b;17-9-/t;7-/m.1/s1
• InChIKey: LULKTPRYTOQWSK-QTMCFGDDSA-N
• XLogP: 3.94
• TPSA: 151.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.66
LogP ≤ 5	3.94
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino 5-[(3R)-3-methylmorpholin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazole-4-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The IUPAC name of amino 5-[(3R)-3-methylmorpholin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazole-4-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 142552741) is amino 5-[(3R)-3-methylmorpholin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazole-4-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

What is the SMILES notation for amino 5-[(3R)-3-methylmorpholin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazole-4-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for amino 5-[(3R)-3-methylmorpholin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazole-4-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is NC1N=C(c2ccccc2)c2ccccc2NC1=O.[H]/N=C(\ON)c1nc(C2(C(F)(F)F)CC2)sc1N1CCOC[C@H]1C.

What is the InChIKey of amino 5-[(3R)-3-methylmorpholin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazole-4-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The InChIKey is LULKTPRYTOQWSK-QTMCFGDDSA-N. The full InChI is InChI=1S/C15H13N3O.C13H17F3N4O2S/c16-14-15(19)17-12-9-5-4-8-11(12)13(18-14)10-6-2-1-3-7-10;1-7-6-21-5-4-20(7)10-8(9(17)22-18)19-11(23-10)12(2-3-12)13(14,15)16/h1-9,14H,16H2,(H,17,19);7,17H,2-6,18H2,1H3/b;17-9-/t;7-/m.1/s1.

What are the key properties of amino 5-[(3R)-3-methylmorpholin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazole-4-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

amino 5-[(3R)-3-methylmorpholin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazole-4-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 601.66 g/mol, XLogP of 3.94, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for amino 5-[(3R)-3-methylmorpholin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazole-4-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 142552741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).