[(E)-N'-[(3S)-6,7-dimethyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate

C27H26F3N7O3S — CID 137315024

IUPAC[(E)-N'-[(3S)-6,7-dimethyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate
SMILES[H]/N=C(/O/C(N)=N/[C@@H]1N=C(c2ccccc2)c2c(sc(C)c2C)NC1=O)c1ncc(C(F)(F)F)cc1N1CCOCC1
InChIInChI=1S/C27H26F3N7O3S/c1-14-15(2)41-25-19(14)20(16-6-4-3-5-7-16)34-23(24(38)36-25)35-26(32)40-22(31)21-18(37-8-10-39-11-9-37)12-17(13-33-21)27(28,29)30/h3-7,12-13,23,31H,8-11H2,1-2H3,(H2,32,35)(H,36,38)/b31-22+/t23-/m0/s1
InChIKeyRUOXTJYFBMHEOH-VRARCQFZSA-N
MW585.61 g/mol
LogP4.09
Rot. Bonds4

About [(E)-N'-[(3S)-6,7-dimethyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate

[(E)-N'-[(3S)-6,7-dimethyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate (PubChem CID 137315024) has the molecular formula C27H26F3N7O3S and a molecular weight of 585.61 g/mol. Its IUPAC name is [(E)-N'-[(3S)-6,7-dimethyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate.

Molecular Properties

Compound Name[(E)-N'-[(3S)-6,7-dimethyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate
PubChem CID137315024
Molecular FormulaC27H26F3N7O3S
Molecular Weight585.61 g/mol
Exact Mass585.18
IUPAC Name[(E)-N'-[(3S)-6,7-dimethyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate
SMILES[H]/N=C(/O/C(N)=N/[C@@H]1N=C(c2ccccc2)c2c(sc(C)c2C)NC1=O)c1ncc(C(F)(F)F)cc1N1CCOCC1
InChIInChI=1S/C27H26F3N7O3S/c1-14-15(2)41-25-19(14)20(16-6-4-3-5-7-16)34-23(24(38)36-25)35-26(32)40-22(31)21-18(37-8-10-39-11-9-37)12-17(13-33-21)27(28,29)30/h3-7,12-13,23,31H,8-11H2,1-2H3,(H2,32,35)(H,36,38)/b31-22+/t23-/m0/s1
InChIKeyRUOXTJYFBMHEOH-VRARCQFZSA-N
XLogP4.09
TPSA138.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.61
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 [(E)-N'-[(3S)-6,7-dimethyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate?
The IUPAC name of [(E)-N'-[(3S)-6,7-dimethyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate (CID 137315024) is [(E)-N'-[(3S)-6,7-dimethyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate.
What is the SMILES notation for [(E)-N'-[(3S)-6,7-dimethyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate?
The canonical SMILES for [(E)-N'-[(3S)-6,7-dimethyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate is [H]/N=C(/O/C(N)=N/[C@@H]1N=C(c2ccccc2)c2c(sc(C)c2C)NC1=O)c1ncc(C(F)(F)F)cc1N1CCOCC1.
What is the InChIKey of [(E)-N'-[(3S)-6,7-dimethyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate?
The InChIKey is RUOXTJYFBMHEOH-VRARCQFZSA-N. The full InChI is InChI=1S/C27H26F3N7O3S/c1-14-15(2)41-25-19(14)20(16-6-4-3-5-7-16)34-23(24(38)36-25)35-26(32)40-22(31)21-18(37-8-10-39-11-9-37)12-17(13-33-21)27(28,29)30/h3-7,12-13,23,31H,8-11H2,1-2H3,(H2,32,35)(H,36,38)/b31-22+/t23-/m0/s1.
What are the key properties of [(E)-N'-[(3S)-6,7-dimethyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate?
[(E)-N'-[(3S)-6,7-dimethyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate has a molecular weight of 585.61 g/mol, XLogP of 4.09, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-N'-[(3S)-6,7-dimethyl-2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate is sourced from PubChem (CID 137315024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).