5-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole

C23H27N3O4S — CID 121097858

IUPAC5-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
SMILESCOc1ccccc1Cc1noc(C2CN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)C2)n1
InChIInChI=1S/C23H27N3O4S/c1-23(2,3)18-9-11-19(12-10-18)31(27,28)26-14-17(15-26)22-24-21(25-30-22)13-16-7-5-6-8-20(16)29-4/h5-12,17H,13-15H2,1-4H3
InChIKeyIOEOVZBBDCDSBL-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.75
Rot. Bonds6

About 5-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole

5-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole (PubChem CID 121097858) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 5-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
PubChem CID121097858
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name5-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
SMILESCOc1ccccc1Cc1noc(C2CN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)C2)n1
InChIInChI=1S/C23H27N3O4S/c1-23(2,3)18-9-11-19(12-10-18)31(27,28)26-14-17(15-26)22-24-21(25-30-22)13-16-7-5-6-8-20(16)29-4/h5-12,17H,13-15H2,1-4H3
InChIKeyIOEOVZBBDCDSBL-UHFFFAOYSA-N
XLogP3.75
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 121097814
5-(1-ethylsulfonylazetidin-3-yl)-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 71784381
5-[1-(2-methoxy-5-methylphenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 121097837
3-[(2-methoxyphenyl)methyl]-5-(1-thiophen-2-ylsulfonylazetidin-3-yl)-1,2,4-oxadiazole
CID 121097822
3-benzyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121093257
[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-phenylmethanone
CID 121097488
5-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]-3-cyclopropyl-1,2,4-oxadiazole
CID 121092844
3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylazetidine-1-carboxamide
CID 121097799
2-(3,4-dimethoxyphenyl)-1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121097560
3-[(4-chlorophenyl)methyl]-5-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 100829650
5-[1-[(2,5-dimethylphenyl)methyl]azetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 71784369
1-[2-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 121097611

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole (CID 121097858) is 5-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole is COc1ccccc1Cc1noc(C2CN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)C2)n1.
What is the InChIKey of 5-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is IOEOVZBBDCDSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-23(2,3)18-9-11-19(12-10-18)31(27,28)26-14-17(15-26)22-24-21(25-30-22)13-16-7-5-6-8-20(16)29-4/h5-12,17H,13-15H2,1-4H3.
What are the key properties of 5-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole?
5-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 441.55 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 121097858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).