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

C26H26N6O3S — CID 138515306

IUPAC[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-methyl-2-morpholin-4-ylthiophene-3-carboximidate
SMILES[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1cc(C)sc1N1CCOCC1
InChIInChI=1S/C26H26N6O3S/c1-16-15-19(25(36-16)32-11-13-34-14-12-32)22(27)35-26(28)31-23-24(33)29-20-10-6-5-9-18(20)21(30-23)17-7-3-2-4-8-17/h2-10,15,23,27H,11-14H2,1H3,(H2,28,31)(H,29,33)/b27-22+
InChIKeyCNSSLTMOPNUCIP-HPNDGRJYSA-N
MW502.60 g/mol
LogP3.37
Rot. Bonds4

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

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-methyl-2-morpholin-4-ylthiophene-3-carboximidate (PubChem CID 138515306) has the molecular formula C26H26N6O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-methyl-2-morpholin-4-ylthiophene-3-carboximidate.

Molecular Properties

Compound Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-methyl-2-morpholin-4-ylthiophene-3-carboximidate
PubChem CID138515306
Molecular FormulaC26H26N6O3S
Molecular Weight502.60 g/mol
Exact Mass502.18
IUPAC Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-methyl-2-morpholin-4-ylthiophene-3-carboximidate
SMILES[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1cc(C)sc1N1CCOCC1
InChIInChI=1S/C26H26N6O3S/c1-16-15-19(25(36-16)32-11-13-34-14-12-32)22(27)35-26(28)31-23-24(33)29-20-10-6-5-9-18(20)21(30-23)17-7-3-2-4-8-17/h2-10,15,23,27H,11-14H2,1H3,(H2,28,31)(H,29,33)/b27-22+
InChIKeyCNSSLTMOPNUCIP-HPNDGRJYSA-N
XLogP3.37
TPSA125.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 53.37
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 [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-methyl-2-morpholin-4-ylthiophene-3-carboximidate?
The IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-methyl-2-morpholin-4-ylthiophene-3-carboximidate (CID 138515306) is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-methyl-2-morpholin-4-ylthiophene-3-carboximidate.
What is the SMILES notation for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-methyl-2-morpholin-4-ylthiophene-3-carboximidate?
The canonical SMILES for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-methyl-2-morpholin-4-ylthiophene-3-carboximidate is [H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1cc(C)sc1N1CCOCC1.
What is the InChIKey of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-methyl-2-morpholin-4-ylthiophene-3-carboximidate?
The InChIKey is CNSSLTMOPNUCIP-HPNDGRJYSA-N. The full InChI is InChI=1S/C26H26N6O3S/c1-16-15-19(25(36-16)32-11-13-34-14-12-32)22(27)35-26(28)31-23-24(33)29-20-10-6-5-9-18(20)21(30-23)17-7-3-2-4-8-17/h2-10,15,23,27H,11-14H2,1H3,(H2,28,31)(H,29,33)/b27-22+.
What are the key properties of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-methyl-2-morpholin-4-ylthiophene-3-carboximidate?
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-methyl-2-morpholin-4-ylthiophene-3-carboximidate has a molecular weight of 502.60 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 8 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] 5-methyl-2-morpholin-4-ylthiophene-3-carboximidate is sourced from PubChem (CID 138515306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).