ethyl 2-methyl-4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate

C23H21N5O4 — CID 55537125

IUPACethyl 2-methyl-4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1ccc(-c2nc(C)no2)cc1
InChIInChI=1S/C23H21N5O4/c1-4-31-23(30)19-13(2)24-17-7-5-6-8-18(17)26-20(19)27-21(29)15-9-11-16(12-10-15)22-25-14(3)28-32-22/h5-12,24H,4H2,1-3H3,(H,26,27,29)
InChIKeySOMMISDYFGHINI-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.77
Rot. Bonds4

About ethyl 2-methyl-4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate

ethyl 2-methyl-4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate (PubChem CID 55537125) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is ethyl 2-methyl-4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate
PubChem CID55537125
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Nameethyl 2-methyl-4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1ccc(-c2nc(C)no2)cc1
InChIInChI=1S/C23H21N5O4/c1-4-31-23(30)19-13(2)24-17-7-5-6-8-18(17)26-20(19)27-21(29)15-9-11-16(12-10-15)22-25-14(3)28-32-22/h5-12,24H,4H2,1-3H3,(H,26,27,29)
InChIKeySOMMISDYFGHINI-UHFFFAOYSA-N
XLogP3.77
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-methyl-4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[(2-fluorobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 52532677
ethyl 4-[(3-bromothiophene-2-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55755581
ethyl 2-methyl-4-[[(2R)-2-phenylbutanoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 7765707
ethyl 2-methyl-4-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 55427242
ethyl 4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55395775
ethyl 4-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55413279
ethyl 4-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55755513
ethyl 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55371049
ethyl 2-methyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-1H-1,5-benzodiazepine-3-carboxylate
CID 55388547
N-[4-(2-amino-2-oxoethyl)phenyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 31861070
N-[2-(N-methylanilino)ethyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 24665771
N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 60533242

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate (CID 55537125) is ethyl 2-methyl-4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate is CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1ccc(-c2nc(C)no2)cc1.
What is the InChIKey of ethyl 2-methyl-4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate?
The InChIKey is SOMMISDYFGHINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-4-31-23(30)19-13(2)24-17-7-5-6-8-18(17)26-20(19)27-21(29)15-9-11-16(12-10-15)22-25-14(3)28-32-22/h5-12,24H,4H2,1-3H3,(H,26,27,29).
What are the key properties of ethyl 2-methyl-4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate?
ethyl 2-methyl-4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate has a molecular weight of 431.45 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate is sourced from PubChem (CID 55537125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).