N-[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide

C21H23N3O5S — CID 41273846

IUPACN-[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide
SMILESCOc1ccc(S(=O)(=O)CCCC(=O)Nc2nnc(-c3cc(C)ccc3C)o2)cc1
InChIInChI=1S/C21H23N3O5S/c1-14-6-7-15(2)18(13-14)20-23-24-21(29-20)22-19(25)5-4-12-30(26,27)17-10-8-16(28-3)9-11-17/h6-11,13H,4-5,12H2,1-3H3,(H,22,24,25)
InChIKeyXCQRDYYAELMNQZ-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.55
Rot. Bonds8

About N-[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide

N-[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide (PubChem CID 41273846) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide
PubChem CID41273846
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC NameN-[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide
SMILESCOc1ccc(S(=O)(=O)CCCC(=O)Nc2nnc(-c3cc(C)ccc3C)o2)cc1
InChIInChI=1S/C21H23N3O5S/c1-14-6-7-15(2)18(13-14)20-23-24-21(29-20)22-19(25)5-4-12-30(26,27)17-10-8-16(28-3)9-11-17/h6-11,13H,4-5,12H2,1-3H3,(H,22,24,25)
InChIKeyXCQRDYYAELMNQZ-UHFFFAOYSA-N
XLogP3.55
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methylphenyl)sulfonylbutanamide
CID 16823725
N-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide
CID 90603240
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41273919
N-[5-(2,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41273832
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-methylphenyl)sulfonylpropanamide
CID 7544170
N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methylphenyl)sulfonylbutanamide
CID 41273518
4-(4-methoxyphenyl)sulfonyl-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)butanamide
CID 41273921
N-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide
CID 44921833
2-(4-chlorophenyl)sulfonyl-N-[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 7543966
4-(benzenesulfonyl)-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]butanamide
CID 16854630
N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324486
N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-fluorophenyl)sulfonylpropanamide
CID 7254358

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide?
The IUPAC name of N-[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide (CID 41273846) is N-[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide.
What is the SMILES notation for N-[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide?
The canonical SMILES for N-[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide is COc1ccc(S(=O)(=O)CCCC(=O)Nc2nnc(-c3cc(C)ccc3C)o2)cc1.
What is the InChIKey of N-[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide?
The InChIKey is XCQRDYYAELMNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-14-6-7-15(2)18(13-14)20-23-24-21(29-20)22-19(25)5-4-12-30(26,27)17-10-8-16(28-3)9-11-17/h6-11,13H,4-5,12H2,1-3H3,(H,22,24,25).
What are the key properties of N-[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide?
N-[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide has a molecular weight of 429.50 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide is sourced from PubChem (CID 41273846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).