5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide

C21H20N4O3 — CID 130299231

IUPAC5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)o2)CCc2ccccc21
InChIInChI=1S/C21H20N4O3/c1-25-17-10-6-5-9-15(17)11-12-16(21(25)27)22-19(26)20-24-23-18(28-20)13-14-7-3-2-4-8-14/h2-10,16H,11-13H2,1H3,(H,22,26)/t16-/m0/s1
InChIKeyOZBTZQMZFJZFJT-INIZCTEOSA-N
MW376.42 g/mol
LogP2.37
Rot. Bonds4

About 5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide

5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 130299231) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID130299231
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)o2)CCc2ccccc21
InChIInChI=1S/C21H20N4O3/c1-25-17-10-6-5-9-15(17)11-12-16(21(25)27)22-19(26)20-24-23-18(28-20)13-14-7-3-2-4-8-14/h2-10,16H,11-13H2,1H3,(H,22,26)/t16-/m0/s1
InChIKeyOZBTZQMZFJZFJT-INIZCTEOSA-N
XLogP2.37
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-N-[3-fluoro-4-[4-[phenyl-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]phenyl]butanamide
CID 68872605
5-[(2-Chloro-4-fluorophenyl)methyl]-N-{3-[4-(2,5-dimethylphenyl)piperazin-1-YL]propyl}-1,3,4-oxadiazole-2-carboxamide
CID 15989867
5-[(4-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide
CID 16017911
N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,3,4-oxadiazole-2-carboxamide
CID 130317222
US11033539, Cpd. No. 6-19
CID 162370253
N-{3-[4-(5-Chloro-2-methylphenyl)piperazin-1-YL]propyl}-5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 15989881
5-[(2-Chloro-6-fluorophenyl)methyl]-N-{3-[3-methyl-4-(3-methylphenyl)piperazin-1-YL]propyl}-1,3,4-oxadiazole-2-carboxamide
CID 15989882
5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide
CID 15989886
4-[(5-Benzyl-1,3,4-oxadiazol-2-yl)methylamino]-1,5-dimethyl-2-phenyl-pyrazol-3-one
CID 57399557
N-[(1aR,2R,8bS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,3,4-oxadiazole-2-carboxamide
CID 134201633
US10138230, Example F194
CID 122445848
5-[(2-Chloro-6-fluorophenyl)methyl]-N-{3-[4-(2,5-dimethylphenyl)piperazin-1-YL]propyl}-1,3,4-oxadiazole-2-carboxamide
CID 6621701

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide (CID 130299231) is 5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)o2)CCc2ccccc21.
What is the InChIKey of 5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is OZBTZQMZFJZFJT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-25-17-10-6-5-9-15(17)11-12-16(21(25)27)22-19(26)20-24-23-18(28-20)13-14-7-3-2-4-8-14/h2-10,16H,11-13H2,1H3,(H,22,26)/t16-/m0/s1.
What are the key properties of 5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 130299231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).