(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2,5-dimethylphenyl)sulfonylamino]propanoate

C20H21N3O5S — CID 7981488

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2,5-dimethylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(C)c(S(=O)(=O)NCCC(=O)OCc2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C20H21N3O5S/c1-14-8-9-15(2)17(12-14)29(25,26)21-11-10-19(24)27-13-18-22-23-20(28-18)16-6-4-3-5-7-16/h3-9,12,21H,10-11,13H2,1-2H3
InChIKeyJCXPCTKZAAIJNH-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.77
Rot. Bonds8

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2,5-dimethylphenyl)sulfonylamino]propanoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2,5-dimethylphenyl)sulfonylamino]propanoate (PubChem CID 7981488) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2,5-dimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2,5-dimethylphenyl)sulfonylamino]propanoate
PubChem CID7981488
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2,5-dimethylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(C)c(S(=O)(=O)NCCC(=O)OCc2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C20H21N3O5S/c1-14-8-9-15(2)17(12-14)29(25,26)21-11-10-19(24)27-13-18-22-23-20(28-18)16-6-4-3-5-7-16/h3-9,12,21H,10-11,13H2,1-2H3
InChIKeyJCXPCTKZAAIJNH-UHFFFAOYSA-N
XLogP2.77
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate
CID 7976985
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(2,5-dimethylphenoxy)propanoate
CID 7856410
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2640045
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788533
2-methyl-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]benzenesulfonamide
CID 110320490
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(3-methylphenoxy)acetate
CID 7853413
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate
CID 7472802
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885049
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399814
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2-methylphenoxy)acetate
CID 7767710
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7524315
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 6-methyl-4-oxochromene-2-carboxylate
CID 8729661

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2,5-dimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2,5-dimethylphenyl)sulfonylamino]propanoate (CID 7981488) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2,5-dimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2,5-dimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2,5-dimethylphenyl)sulfonylamino]propanoate is Cc1ccc(C)c(S(=O)(=O)NCCC(=O)OCc2nnc(-c3ccccc3)o2)c1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2,5-dimethylphenyl)sulfonylamino]propanoate?
The InChIKey is JCXPCTKZAAIJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-14-8-9-15(2)17(12-14)29(25,26)21-11-10-19(24)27-13-18-22-23-20(28-18)16-6-4-3-5-7-16/h3-9,12,21H,10-11,13H2,1-2H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2,5-dimethylphenyl)sulfonylamino]propanoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2,5-dimethylphenyl)sulfonylamino]propanoate has a molecular weight of 415.47 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2,5-dimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7981488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).