(5S)-N-benzyl-5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide

C20H17BrN4O3 — CID 95166704

IUPAC(5S)-N-benzyl-5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESO=C(NCc1ccccc1)C1=NO[C@H](Cc2nc(-c3cccc(Br)c3)no2)C1
InChIInChI=1S/C20H17BrN4O3/c21-15-8-4-7-14(9-15)19-23-18(28-25-19)11-16-10-17(24-27-16)20(26)22-12-13-5-2-1-3-6-13/h1-9,16H,10-12H2,(H,22,26)/t16-/m0/s1
InChIKeyNJOGRRQCSBJQRG-INIZCTEOSA-N
MW441.29 g/mol
LogP3.50
Rot. Bonds6

About (5S)-N-benzyl-5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide

(5S)-N-benzyl-5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 95166704) has the molecular formula C20H17BrN4O3 and a molecular weight of 441.29 g/mol. Its IUPAC name is (5S)-N-benzyl-5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name(5S)-N-benzyl-5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
PubChem CID95166704
Molecular FormulaC20H17BrN4O3
Molecular Weight441.29 g/mol
Exact Mass440.05
IUPAC Name(5S)-N-benzyl-5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESO=C(NCc1ccccc1)C1=NO[C@H](Cc2nc(-c3cccc(Br)c3)no2)C1
InChIInChI=1S/C20H17BrN4O3/c21-15-8-4-7-14(9-15)19-23-18(28-25-19)11-16-10-17(24-27-16)20(26)22-12-13-5-2-1-3-6-13/h1-9,16H,10-12H2,(H,22,26)/t16-/m0/s1
InChIKeyNJOGRRQCSBJQRG-INIZCTEOSA-N
XLogP3.50
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S)-N-benzyl-5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide 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-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridine-3-carboxamide
CID 100630430
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylbenzamide
CID 50874702
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenoxybutanamide
CID 50874670
N-benzyl-3-(3-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 6471451
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 60683326
2-anilino-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 155968191
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 38146054
(5S)-5-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 95166869
(5R)-5-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 95166870
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 43471110
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-prop-2-enylurea
CID 122151235
N-[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-3-phenylpropanamide
CID 55738316

Frequently Asked Questions

What is the IUPAC name of (5S)-N-benzyl-5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The IUPAC name of (5S)-N-benzyl-5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 95166704) is (5S)-N-benzyl-5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for (5S)-N-benzyl-5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The canonical SMILES for (5S)-N-benzyl-5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide is O=C(NCc1ccccc1)C1=NO[C@H](Cc2nc(-c3cccc(Br)c3)no2)C1.
What is the InChIKey of (5S)-N-benzyl-5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The InChIKey is NJOGRRQCSBJQRG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17BrN4O3/c21-15-8-4-7-14(9-15)19-23-18(28-25-19)11-16-10-17(24-27-16)20(26)22-12-13-5-2-1-3-6-13/h1-9,16H,10-12H2,(H,22,26)/t16-/m0/s1.
What are the key properties of (5S)-N-benzyl-5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
(5S)-N-benzyl-5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 441.29 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-benzyl-5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 95166704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).