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

C20H18N4O3 — CID 118557338

IUPAC5-benzyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@H]1CNc2ccccc2NC1=O)c1cc(Cc2ccccc2)on1
InChIInChI=1S/C20H18N4O3/c25-19(17-11-14(27-24-17)10-13-6-2-1-3-7-13)23-18-12-21-15-8-4-5-9-16(15)22-20(18)26/h1-9,11,18,21H,10,12H2,(H,22,26)(H,23,25)/t18-/m0/s1
InChIKeyXLSNJTZNUHLDQC-SFHVURJKSA-N
MW362.39 g/mol
LogP2.43
Rot. Bonds4

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

5-benzyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide (PubChem CID 118557338) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide
PubChem CID118557338
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name5-benzyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@H]1CNc2ccccc2NC1=O)c1cc(Cc2ccccc2)on1
InChIInChI=1S/C20H18N4O3/c25-19(17-11-14(27-24-17)10-13-6-2-1-3-7-13)23-18-12-21-15-8-4-5-9-16(15)22-20(18)26/h1-9,11,18,21H,10,12H2,(H,22,26)(H,23,25)/t18-/m0/s1
InChIKeyXLSNJTZNUHLDQC-SFHVURJKSA-N
XLogP2.43
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
Tert-butyl 3-(3-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)isoxazol-5-yl)phenylcarbamate
CID 24951312
(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
5-(2-chlorophenyl)-N-cyclohexyl-3-isoxazolecarboxamide
CID 1093865
N-cyclopentyl-5-(4-fluorophenyl)isoxazole-3-carboxamide
CID 17252686

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide (CID 118557338) is 5-benzyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide is O=C(N[C@H]1CNc2ccccc2NC1=O)c1cc(Cc2ccccc2)on1.
What is the InChIKey of 5-benzyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is XLSNJTZNUHLDQC-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18N4O3/c25-19(17-11-14(27-24-17)10-13-6-2-1-3-7-13)23-18-12-21-15-8-4-5-9-16(15)22-20(18)26/h1-9,11,18,21H,10,12H2,(H,22,26)(H,23,25)/t18-/m0/s1.
What are the key properties of 5-benzyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide?
5-benzyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 362.39 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 118557338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).