2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-[[3-(cyanomethoxy)phenyl]methyl]propanamide

C22H20ClN3O3S — CID 86946691

IUPAC2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-[[3-(cyanomethoxy)phenyl]methyl]propanamide
SMILESCC(SCc1ncc(-c2ccc(Cl)cc2)o1)C(=O)NCc1cccc(OCC#N)c1
InChIInChI=1S/C22H20ClN3O3S/c1-15(22(27)26-12-16-3-2-4-19(11-16)28-10-9-24)30-14-21-25-13-20(29-21)17-5-7-18(23)8-6-17/h2-8,11,13,15H,10,12,14H2,1H3,(H,26,27)
InChIKeyLRUAIRKOYXAOLO-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.84
Rot. Bonds9

About 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-[[3-(cyanomethoxy)phenyl]methyl]propanamide

2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-[[3-(cyanomethoxy)phenyl]methyl]propanamide (PubChem CID 86946691) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-[[3-(cyanomethoxy)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-[[3-(cyanomethoxy)phenyl]methyl]propanamide
PubChem CID86946691
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-[[3-(cyanomethoxy)phenyl]methyl]propanamide
SMILESCC(SCc1ncc(-c2ccc(Cl)cc2)o1)C(=O)NCc1cccc(OCC#N)c1
InChIInChI=1S/C22H20ClN3O3S/c1-15(22(27)26-12-16-3-2-4-19(11-16)28-10-9-24)30-14-21-25-13-20(29-21)17-5-7-18(23)8-6-17/h2-8,11,13,15H,10,12,14H2,1H3,(H,26,27)
InChIKeyLRUAIRKOYXAOLO-UHFFFAOYSA-N
XLogP4.84
TPSA88.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-[[3-(cyanomethoxy)phenyl]methyl]propanamide with MolForge

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Related Compounds

2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-(1-cyanocyclopentyl)propanamide
CID 71886139
N-(1-amino-4-methylpentan-2-yl)-2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanamide
CID 119586588
N-[(3-chlorophenyl)methyl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide
CID 16591216
2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]acetic acid
CID 119171906
2-(benzimidazol-1-yl)-N-[[3-(cyanomethoxy)phenyl]methyl]propanamide
CID 86946514
2-[3-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]phenoxy]acetonitrile
CID 106370104
2-benzylsulfanyl-N-[[3-(difluoromethoxy)phenyl]methyl]propanamide
CID 49336481
1-(4-chlorophenyl)-N-[[3-(cyanomethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 86946548
2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(1,4-diazepan-1-yl)propan-1-one
CID 119415673
5-[[[(2S)-2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 99815298
2-[3-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81362047
2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]butanoic acid
CID 105353084

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-[[3-(cyanomethoxy)phenyl]methyl]propanamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-[[3-(cyanomethoxy)phenyl]methyl]propanamide (CID 86946691) is 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-[[3-(cyanomethoxy)phenyl]methyl]propanamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-[[3-(cyanomethoxy)phenyl]methyl]propanamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-[[3-(cyanomethoxy)phenyl]methyl]propanamide is CC(SCc1ncc(-c2ccc(Cl)cc2)o1)C(=O)NCc1cccc(OCC#N)c1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-[[3-(cyanomethoxy)phenyl]methyl]propanamide?
The InChIKey is LRUAIRKOYXAOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-15(22(27)26-12-16-3-2-4-19(11-16)28-10-9-24)30-14-21-25-13-20(29-21)17-5-7-18(23)8-6-17/h2-8,11,13,15H,10,12,14H2,1H3,(H,26,27).
What are the key properties of 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-[[3-(cyanomethoxy)phenyl]methyl]propanamide?
2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-[[3-(cyanomethoxy)phenyl]methyl]propanamide has a molecular weight of 441.94 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-[[3-(cyanomethoxy)phenyl]methyl]propanamide is sourced from PubChem (CID 86946691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).