[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-thiomorpholin-4-ylbenzenecarboximidate

C27H26N6O2S — CID 142553032

IUPAC[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-thiomorpholin-4-ylbenzenecarboximidate
SMILES[H]/N=C(\O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1N1CCSCC1
InChIInChI=1S/C27H26N6O2S/c28-24(20-11-5-7-13-22(20)33-14-16-36-17-15-33)35-27(29)32-25-26(34)30-21-12-6-4-10-19(21)23(31-25)18-8-2-1-3-9-18/h1-13,25,28H,14-17H2,(H2,29,32)(H,30,34)/b28-24-
InChIKeyRRQYYKTXODFVGK-COOPMVRXSA-N
MW498.61 g/mol
LogP3.71
Rot. Bonds4

About [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-thiomorpholin-4-ylbenzenecarboximidate

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-thiomorpholin-4-ylbenzenecarboximidate (PubChem CID 142553032) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-thiomorpholin-4-ylbenzenecarboximidate.

Molecular Properties

Compound Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-thiomorpholin-4-ylbenzenecarboximidate
PubChem CID142553032
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-thiomorpholin-4-ylbenzenecarboximidate
SMILES[H]/N=C(\O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1N1CCSCC1
InChIInChI=1S/C27H26N6O2S/c28-24(20-11-5-7-13-22(20)33-14-16-36-17-15-33)35-27(29)32-25-26(34)30-21-12-6-4-10-19(21)23(31-25)18-8-2-1-3-9-18/h1-13,25,28H,14-17H2,(H2,29,32)(H,30,34)/b28-24-
InChIKeyRRQYYKTXODFVGK-COOPMVRXSA-N
XLogP3.71
TPSA116.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-thiomorpholin-4-ylbenzenecarboximidate?
The IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-thiomorpholin-4-ylbenzenecarboximidate (CID 142553032) is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-thiomorpholin-4-ylbenzenecarboximidate.
What is the SMILES notation for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-thiomorpholin-4-ylbenzenecarboximidate?
The canonical SMILES for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-thiomorpholin-4-ylbenzenecarboximidate is [H]/N=C(\O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1N1CCSCC1.
What is the InChIKey of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-thiomorpholin-4-ylbenzenecarboximidate?
The InChIKey is RRQYYKTXODFVGK-COOPMVRXSA-N. The full InChI is InChI=1S/C27H26N6O2S/c28-24(20-11-5-7-13-22(20)33-14-16-36-17-15-33)35-27(29)32-25-26(34)30-21-12-6-4-10-19(21)23(31-25)18-8-2-1-3-9-18/h1-13,25,28H,14-17H2,(H2,29,32)(H,30,34)/b28-24-.
What are the key properties of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-thiomorpholin-4-ylbenzenecarboximidate?
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-thiomorpholin-4-ylbenzenecarboximidate has a molecular weight of 498.61 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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-thiomorpholin-4-ylbenzenecarboximidate is sourced from PubChem (CID 142553032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).