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

C21H21ClN2O2S — CID 46581063

IUPAC2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2,5-dimethylphenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)C(C)SCc2coc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C21H21ClN2O2S/c1-13-4-5-14(2)19(10-13)24-20(25)15(3)27-12-18-11-26-21(23-18)16-6-8-17(22)9-7-16/h4-11,15H,12H2,1-3H3,(H,24,25)
InChIKeyQBYRBFMARXGZAB-UHFFFAOYSA-N
MW400.93 g/mol
LogP5.87
Rot. Bonds6

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

2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2,5-dimethylphenyl)propanamide (PubChem CID 46581063) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2,5-dimethylphenyl)propanamide.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2,5-dimethylphenyl)propanamide
PubChem CID46581063
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2,5-dimethylphenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)C(C)SCc2coc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C21H21ClN2O2S/c1-13-4-5-14(2)19(10-13)24-20(25)15(3)27-12-18-11-26-21(23-18)16-6-8-17(22)9-7-16/h4-11,15H,12H2,1-3H3,(H,24,25)
InChIKeyQBYRBFMARXGZAB-UHFFFAOYSA-N
XLogP5.87
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.93
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-phenylpropanamide
CID 42951264
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46581074
(2R)-N-(5-chloro-2-methylphenyl)-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]propanamide
CID 34508270
N-(2,5-dimethylphenyl)-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 39427770
2-(2-aminoethylsulfanyl)-N-(2,5-dimethylphenyl)propanamide
CID 82179912
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]butanoic acid
CID 105352747
2-(3,4-dichlorophenyl)-N-(2,5-dimethylphenyl)-1,3-oxazole-4-carboxamide
CID 84552788
2-(cyanomethylsulfanyl)-N-(2,5-dimethylphenyl)propanamide
CID 82180831
methyl 2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoate
CID 75510877
(2R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2,5-dimethylphenyl)propanamide
CID 26633060
3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]butan-2-ol
CID 103706114
N-(5-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 134008118

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2,5-dimethylphenyl)propanamide?
The IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2,5-dimethylphenyl)propanamide (CID 46581063) is 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2,5-dimethylphenyl)propanamide.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2,5-dimethylphenyl)propanamide?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2,5-dimethylphenyl)propanamide is Cc1ccc(C)c(NC(=O)C(C)SCc2coc(-c3ccc(Cl)cc3)n2)c1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2,5-dimethylphenyl)propanamide?
The InChIKey is QBYRBFMARXGZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-13-4-5-14(2)19(10-13)24-20(25)15(3)27-12-18-11-26-21(23-18)16-6-8-17(22)9-7-16/h4-11,15H,12H2,1-3H3,(H,24,25).
What are the key properties of 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2,5-dimethylphenyl)propanamide?
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2,5-dimethylphenyl)propanamide has a molecular weight of 400.93 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2,5-dimethylphenyl)propanamide is sourced from PubChem (CID 46581063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).