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

C21H17ClN6O2S — CID 148610823

IUPAC[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-chloro-2-methyl-1,3-thiazole-4-carboximidate
SMILES[H]/N=C(/OC(N)=NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1nc(C)sc1Cl
InChIInChI=1S/C21H17ClN6O2S/c1-11-25-16(17(22)31-11)18(23)30-21(24)28-19-20(29)26-14-10-6-5-9-13(14)15(27-19)12-7-3-2-4-8-12/h2-10,19,23H,1H3,(H2,24,28)(H,26,29)/b23-18+
InChIKeyNEIMSDXCSGSHTL-PTGBLXJZSA-N
MW452.93 g/mol
LogP3.58
Rot. Bonds3

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

[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-chloro-2-methyl-1,3-thiazole-4-carboximidate (PubChem CID 148610823) has the molecular formula C21H17ClN6O2S and a molecular weight of 452.93 g/mol. Its IUPAC name is [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-chloro-2-methyl-1,3-thiazole-4-carboximidate.

Molecular Properties

Compound Name[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-chloro-2-methyl-1,3-thiazole-4-carboximidate
PubChem CID148610823
Molecular FormulaC21H17ClN6O2S
Molecular Weight452.93 g/mol
Exact Mass452.08
IUPAC Name[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-chloro-2-methyl-1,3-thiazole-4-carboximidate
SMILES[H]/N=C(/OC(N)=NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1nc(C)sc1Cl
InChIInChI=1S/C21H17ClN6O2S/c1-11-25-16(17(22)31-11)18(23)30-21(24)28-19-20(29)26-14-10-6-5-9-13(14)15(27-19)12-7-3-2-4-8-12/h2-10,19,23H,1H3,(H2,24,28)(H,26,29)/b23-18+
InChIKeyNEIMSDXCSGSHTL-PTGBLXJZSA-N
XLogP3.58
TPSA125.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.93
LogP ≤ 53.58
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'}

Analyze [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-chloro-2-methyl-1,3-thiazole-4-carboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-methylthiophene-2-carboximidate
CID 149049577
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-methyl-1,3-benzothiazole-6-carboximidate
CID 138515362
ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-methyl-1,3-thiazole-4-carboximidate
CID 142553150
ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] naphthalene-1-carboximidate
CID 142552825
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] pyridine-4-carboximidate
CID 138515255
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] pyridine-2-carboximidate
CID 138515225
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-oxo-1H-pyridine-4-carboximidate
CID 138514941
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-methylimidazole-2-carboximidate
CID 138515257
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-(2-hydroxypropan-2-yl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate
CID 142553000
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-(N-iminocarbamimidoyl)benzenecarboximidate
CID 145236414
[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-(2-methoxyphenyl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate
CID 138515045
[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-(1-methylcyclopropyl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate
CID 174021205

Frequently Asked Questions

What is the IUPAC name of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-chloro-2-methyl-1,3-thiazole-4-carboximidate?
The IUPAC name of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-chloro-2-methyl-1,3-thiazole-4-carboximidate (CID 148610823) is [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-chloro-2-methyl-1,3-thiazole-4-carboximidate.
What is the SMILES notation for [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-chloro-2-methyl-1,3-thiazole-4-carboximidate?
The canonical SMILES for [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-chloro-2-methyl-1,3-thiazole-4-carboximidate is [H]/N=C(/OC(N)=NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1nc(C)sc1Cl.
What is the InChIKey of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-chloro-2-methyl-1,3-thiazole-4-carboximidate?
The InChIKey is NEIMSDXCSGSHTL-PTGBLXJZSA-N. The full InChI is InChI=1S/C21H17ClN6O2S/c1-11-25-16(17(22)31-11)18(23)30-21(24)28-19-20(29)26-14-10-6-5-9-13(14)15(27-19)12-7-3-2-4-8-12/h2-10,19,23H,1H3,(H2,24,28)(H,26,29)/b23-18+.
What are the key properties of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-chloro-2-methyl-1,3-thiazole-4-carboximidate?
[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-chloro-2-methyl-1,3-thiazole-4-carboximidate has a molecular weight of 452.93 g/mol, XLogP of 3.58, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-chloro-2-methyl-1,3-thiazole-4-carboximidate is sourced from PubChem (CID 148610823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).