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

C21H19ClN4O4 — CID 95166869

IUPAC(5S)-5-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESCOc1ccccc1CNC(=O)C1=NO[C@H](Cc2noc(-c3cccc(Cl)c3)n2)C1
InChIInChI=1S/C21H19ClN4O4/c1-28-18-8-3-2-5-14(18)12-23-20(27)17-10-16(29-25-17)11-19-24-21(30-26-19)13-6-4-7-15(22)9-13/h2-9,16H,10-12H2,1H3,(H,23,27)/t16-/m0/s1
InChIKeyHVOIYUHUPDGJJE-INIZCTEOSA-N
MW426.86 g/mol
LogP3.40
Rot. Bonds7

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

(5S)-5-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 95166869) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is (5S)-5-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name(5S)-5-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
PubChem CID95166869
Molecular FormulaC21H19ClN4O4
Molecular Weight426.86 g/mol
Exact Mass426.11
IUPAC Name(5S)-5-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESCOc1ccccc1CNC(=O)C1=NO[C@H](Cc2noc(-c3cccc(Cl)c3)n2)C1
InChIInChI=1S/C21H19ClN4O4/c1-28-18-8-3-2-5-14(18)12-23-20(27)17-10-16(29-25-17)11-19-24-21(30-26-19)13-6-4-7-15(22)9-13/h2-9,16H,10-12H2,1H3,(H,23,27)/t16-/m0/s1
InChIKeyHVOIYUHUPDGJJE-INIZCTEOSA-N
XLogP3.40
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-5-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

(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
5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 46949406
(5R)-5-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 95166922
(5S)-5-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 95166921
N-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2,4-dimethoxybenzamide
CID 53049042
N-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 53049034
5-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-1,3-oxazole-4-carboxamide
CID 20963785
2-bromo-N-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 53049021
3-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]-N-hydroxy-4-methoxybenzamide
CID 155535519
(2S)-N-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenylpropanamide
CID 95062335
(5S)-N-benzyl-5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 95166704
N-[(2-methoxyphenyl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)acetamide
CID 110410122

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The IUPAC name of (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) is (5S)-5-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for (5S)-5-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The canonical SMILES for (5S)-5-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide is COc1ccccc1CNC(=O)C1=NO[C@H](Cc2noc(-c3cccc(Cl)c3)n2)C1.
What is the InChIKey of (5S)-5-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The InChIKey is HVOIYUHUPDGJJE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c1-28-18-8-3-2-5-14(18)12-23-20(27)17-10-16(29-25-17)11-19-24-21(30-26-19)13-6-4-7-15(22)9-13/h2-9,16H,10-12H2,1H3,(H,23,27)/t16-/m0/s1.
What are the key properties of (5S)-5-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
(5S)-5-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 426.86 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 95166869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).