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

C26H23F3N6O3S — CID 174021130

IUPAC[N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-yl-5-(trifluoromethyl)thiophene-3-carboximidate
SMILES[H]/N=C(/OC(N)=N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1cc(C(F)(F)F)sc1N1CCOCC1
InChIInChI=1S/C26H23F3N6O3S/c27-26(28,29)19-14-17(24(39-19)35-10-12-37-13-11-35)21(30)38-25(31)34-22-23(36)32-18-9-5-4-8-16(18)20(33-22)15-6-2-1-3-7-15/h1-9,14,22,30H,10-13H2,(H2,31,34)(H,32,36)/b30-21+/t22-/m1/s1
InChIKeyNORZNFDDVBDOCU-CWPBYQMCSA-N
MW556.57 g/mol
LogP4.08
Rot. Bonds4

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

[N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-yl-5-(trifluoromethyl)thiophene-3-carboximidate (PubChem CID 174021130) has the molecular formula C26H23F3N6O3S and a molecular weight of 556.57 g/mol. Its IUPAC name is [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-yl-5-(trifluoromethyl)thiophene-3-carboximidate.

Molecular Properties

Compound Name[N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-yl-5-(trifluoromethyl)thiophene-3-carboximidate
PubChem CID174021130
Molecular FormulaC26H23F3N6O3S
Molecular Weight556.57 g/mol
Exact Mass556.15
IUPAC Name[N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-yl-5-(trifluoromethyl)thiophene-3-carboximidate
SMILES[H]/N=C(/OC(N)=N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1cc(C(F)(F)F)sc1N1CCOCC1
InChIInChI=1S/C26H23F3N6O3S/c27-26(28,29)19-14-17(24(39-19)35-10-12-37-13-11-35)21(30)38-25(31)34-22-23(36)32-18-9-5-4-8-16(18)20(33-22)15-6-2-1-3-7-15/h1-9,14,22,30H,10-13H2,(H2,31,34)(H,32,36)/b30-21+/t22-/m1/s1
InChIKeyNORZNFDDVBDOCU-CWPBYQMCSA-N
XLogP4.08
TPSA125.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.57
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-yl-5-(trifluoromethyl)thiophene-3-carboximidate?
The IUPAC name of [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-yl-5-(trifluoromethyl)thiophene-3-carboximidate (CID 174021130) is [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-yl-5-(trifluoromethyl)thiophene-3-carboximidate.
What is the SMILES notation for [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-yl-5-(trifluoromethyl)thiophene-3-carboximidate?
The canonical SMILES for [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-yl-5-(trifluoromethyl)thiophene-3-carboximidate is [H]/N=C(/OC(N)=N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1cc(C(F)(F)F)sc1N1CCOCC1.
What is the InChIKey of [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-yl-5-(trifluoromethyl)thiophene-3-carboximidate?
The InChIKey is NORZNFDDVBDOCU-CWPBYQMCSA-N. The full InChI is InChI=1S/C26H23F3N6O3S/c27-26(28,29)19-14-17(24(39-19)35-10-12-37-13-11-35)21(30)38-25(31)34-22-23(36)32-18-9-5-4-8-16(18)20(33-22)15-6-2-1-3-7-15/h1-9,14,22,30H,10-13H2,(H2,31,34)(H,32,36)/b30-21+/t22-/m1/s1.
What are the key properties of [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-yl-5-(trifluoromethyl)thiophene-3-carboximidate?
[N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-yl-5-(trifluoromethyl)thiophene-3-carboximidate has a molecular weight of 556.57 g/mol, XLogP of 4.08, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-yl-5-(trifluoromethyl)thiophene-3-carboximidate is sourced from PubChem (CID 174021130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).