5-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-3-thiophen-3-yl-1,2,4-oxadiazole

C17H17N3O3S2 — CID 121097366

IUPAC5-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-3-thiophen-3-yl-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CC(c3nc(-c4ccsc4)no3)C2)cc1C
InChIInChI=1S/C17H17N3O3S2/c1-11-3-4-15(7-12(11)2)25(21,22)20-8-14(9-20)17-18-16(19-23-17)13-5-6-24-10-13/h3-7,10,14H,8-9H2,1-2H3
InChIKeyDANNIBKXHHNQMR-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.20
Rot. Bonds4

About 5-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-3-thiophen-3-yl-1,2,4-oxadiazole

5-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-3-thiophen-3-yl-1,2,4-oxadiazole (PubChem CID 121097366) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 5-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-3-thiophen-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-3-thiophen-3-yl-1,2,4-oxadiazole
PubChem CID121097366
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC Name5-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-3-thiophen-3-yl-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CC(c3nc(-c4ccsc4)no3)C2)cc1C
InChIInChI=1S/C17H17N3O3S2/c1-11-3-4-15(7-12(11)2)25(21,22)20-8-14(9-20)17-18-16(19-23-17)13-5-6-24-10-13/h3-7,10,14H,8-9H2,1-2H3
InChIKeyDANNIBKXHHNQMR-UHFFFAOYSA-N
XLogP3.20
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1-cyclopropylsulfonylazetidin-3-yl)-3-thiophen-3-yl-1,2,4-oxadiazole
CID 121097392
5-[1-(2-fluorophenyl)sulfonylazetidin-3-yl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 121097382
methyl 3-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]sulfonylthiophene-2-carboxylate
CID 121097408
3-(3-methylphenyl)-5-[1-(4-methylphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 71451181
5-[(3R)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 92726377
5-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 1453842
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone
CID 121097186
(3,5-dimethoxyphenyl)-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 121097054
N-(4-methylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxamide
CID 121097314
3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 22424714
3-[3-(trifluoromethyl)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121095970
N-(3-methylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxamide
CID 71784312

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-3-thiophen-3-yl-1,2,4-oxadiazole (CID 121097366) is 5-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-3-thiophen-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-3-thiophen-3-yl-1,2,4-oxadiazole is Cc1ccc(S(=O)(=O)N2CC(c3nc(-c4ccsc4)no3)C2)cc1C.
What is the InChIKey of 5-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The InChIKey is DANNIBKXHHNQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-11-3-4-15(7-12(11)2)25(21,22)20-8-14(9-20)17-18-16(19-23-17)13-5-6-24-10-13/h3-7,10,14H,8-9H2,1-2H3.
What are the key properties of 5-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-3-thiophen-3-yl-1,2,4-oxadiazole?
5-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-3-thiophen-3-yl-1,2,4-oxadiazole has a molecular weight of 375.48 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-3-thiophen-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 121097366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).