5-benzyl-N-[(3S)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide

C22H22N4O3 — CID 118564398

IUPAC5-benzyl-N-[(3S)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide
SMILESCN1C[C@H](NC(=O)c2cc(Cc3ccccc3)on2)C(=O)N(C)c2ccccc21
InChIInChI=1S/C22H22N4O3/c1-25-14-18(22(28)26(2)20-11-7-6-10-19(20)25)23-21(27)17-13-16(29-24-17)12-15-8-4-3-5-9-15/h3-11,13,18H,12,14H2,1-2H3,(H,23,27)/t18-/m0/s1
InChIKeyAEBVXDRUAUWPIF-SFHVURJKSA-N
MW390.44 g/mol
LogP2.48
Rot. Bonds4

About 5-benzyl-N-[(3S)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide

5-benzyl-N-[(3S)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide (PubChem CID 118564398) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide
PubChem CID118564398
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name5-benzyl-N-[(3S)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide
SMILESCN1C[C@H](NC(=O)c2cc(Cc3ccccc3)on2)C(=O)N(C)c2ccccc21
InChIInChI=1S/C22H22N4O3/c1-25-14-18(22(28)26(2)20-11-7-6-10-19(20)25)23-21(27)17-13-16(29-24-17)12-15-8-4-3-5-9-15/h3-11,13,18H,12,14H2,1-2H3,(H,23,27)/t18-/m0/s1
InChIKeyAEBVXDRUAUWPIF-SFHVURJKSA-N
XLogP2.48
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-benzyl-N-[(3S)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

Bml-281
CID 24951314
Gsk481
CID 90351311
N-cyclopentyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093781
5-(4-chlorophenyl)-N-[3-(diethylamino)propyl]-1,2-oxazole-3-carboxamide
CID 3243805
Tert-butyl 3-(3-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)isoxazol-5-yl)phenylcarbamate
CID 24951312
(S)-N-(7-acetamido-5-methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-5-benzylisoxazole-3-carboxamide
CID 90345286
(R)-5-benzyl-N-(5-methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-yl)isoxazole-3-carboxamide
CID 90345378
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557322
tert-butyl N-[4-[3-[[4-(hydroxycarbamoyl)phenyl]methylcarbamoyl]-1,2-oxazol-5-yl]phenyl]carbamate
CID 126648983
Azepan-1-yl-(5-phenyl-isoxazol-3-yl)-methanone
CID 1093742
N-cyclohexyl-5-(4-methylphenyl)-3-isoxazolecarboxamide
CID 1093785
Azepan-1-yl-(5-p-tolyl-isoxazol-3-yl)-methanone
CID 1093787

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide (CID 118564398) is 5-benzyl-N-[(3S)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3S)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide is CN1C[C@H](NC(=O)c2cc(Cc3ccccc3)on2)C(=O)N(C)c2ccccc21.
What is the InChIKey of 5-benzyl-N-[(3S)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is AEBVXDRUAUWPIF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-25-14-18(22(28)26(2)20-11-7-6-10-19(20)25)23-21(27)17-13-16(29-24-17)12-15-8-4-3-5-9-15/h3-11,13,18H,12,14H2,1-2H3,(H,23,27)/t18-/m0/s1.
What are the key properties of 5-benzyl-N-[(3S)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide?
5-benzyl-N-[(3S)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 2.48, 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)-1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 118564398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).