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

C21H21ClN2O2S — CID 24651784

IUPAC3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide
SMILESCSc1ccc(CN(C)C(=O)CCc2ncc(-c3ccccc3Cl)o2)cc1
InChIInChI=1S/C21H21ClN2O2S/c1-24(14-15-7-9-16(27-2)10-8-15)21(25)12-11-20-23-13-19(26-20)17-5-3-4-6-18(17)22/h3-10,13H,11-12,14H2,1-2H3
InChIKeyPPXQAFPWKWVXDC-UHFFFAOYSA-N
MW400.93 g/mol
LogP5.31
Rot. Bonds7

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

3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide (PubChem CID 24651784) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide
PubChem CID24651784
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide
SMILESCSc1ccc(CN(C)C(=O)CCc2ncc(-c3ccccc3Cl)o2)cc1
InChIInChI=1S/C21H21ClN2O2S/c1-24(14-15-7-9-16(27-2)10-8-15)21(25)12-11-20-23-13-19(26-20)17-5-3-4-6-18(17)22/h3-10,13H,11-12,14H2,1-2H3
InChIKeyPPXQAFPWKWVXDC-UHFFFAOYSA-N
XLogP5.31
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.93
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 18161298
N-[(3-chlorophenyl)methyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide
CID 18135934
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-(2-hydroxyethyl)-N-methylpropanamide
CID 110886031
N-benzyl-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide
CID 29413645
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 30890026
N-[(2-chloro-5-nitrophenyl)methyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide
CID 16962059
N-[(4-fluorophenyl)methyl]-N-methyl-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 51075029
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 24611213
N-[(4-ethylphenyl)methyl]-N-methyl-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 134011097
N-[2-(3-chlorophenoxy)ethyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide
CID 29480822
3-[3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propanoyl-propan-2-ylamino]propanoic acid
CID 119207152
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methyl-N-(2-methylcyclohexyl)propanamide
CID 134020373

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide?
The IUPAC name of 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide (CID 24651784) is 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide.
What is the SMILES notation for 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide?
The canonical SMILES for 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide is CSc1ccc(CN(C)C(=O)CCc2ncc(-c3ccccc3Cl)o2)cc1.
What is the InChIKey of 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide?
The InChIKey is PPXQAFPWKWVXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-24(14-15-7-9-16(27-2)10-8-15)21(25)12-11-20-23-13-19(26-20)17-5-3-4-6-18(17)22/h3-10,13H,11-12,14H2,1-2H3.
What are the key properties of 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide?
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide has a molecular weight of 400.93 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide is sourced from PubChem (CID 24651784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).