3-[(2-methoxyphenyl)methyl]-5-(1-thiophen-2-ylsulfonylazetidin-3-yl)-1,2,4-oxadiazole

C17H17N3O4S2 — CID 121097822

IUPAC3-[(2-methoxyphenyl)methyl]-5-(1-thiophen-2-ylsulfonylazetidin-3-yl)-1,2,4-oxadiazole
SMILESCOc1ccccc1Cc1noc(C2CN(S(=O)(=O)c3cccs3)C2)n1
InChIInChI=1S/C17H17N3O4S2/c1-23-14-6-3-2-5-12(14)9-15-18-17(24-19-15)13-10-20(11-13)26(21,22)16-7-4-8-25-16/h2-8,13H,9-11H2,1H3
InChIKeyPZMZKMLQVQRPKS-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.52
Rot. Bonds6

About 3-[(2-methoxyphenyl)methyl]-5-(1-thiophen-2-ylsulfonylazetidin-3-yl)-1,2,4-oxadiazole

3-[(2-methoxyphenyl)methyl]-5-(1-thiophen-2-ylsulfonylazetidin-3-yl)-1,2,4-oxadiazole (PubChem CID 121097822) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)methyl]-5-(1-thiophen-2-ylsulfonylazetidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)methyl]-5-(1-thiophen-2-ylsulfonylazetidin-3-yl)-1,2,4-oxadiazole
PubChem CID121097822
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Name3-[(2-methoxyphenyl)methyl]-5-(1-thiophen-2-ylsulfonylazetidin-3-yl)-1,2,4-oxadiazole
SMILESCOc1ccccc1Cc1noc(C2CN(S(=O)(=O)c3cccs3)C2)n1
InChIInChI=1S/C17H17N3O4S2/c1-23-14-6-3-2-5-12(14)9-15-18-17(24-19-15)13-10-20(11-13)26(21,22)16-7-4-8-25-16/h2-8,13H,9-11H2,1H3
InChIKeyPZMZKMLQVQRPKS-UHFFFAOYSA-N
XLogP2.52
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1-ethylsulfonylazetidin-3-yl)-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 71784381
5-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 121097814
5-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 121097858
5-[1-(2-methoxy-5-methylphenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 121097837
3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-thiophen-2-ylazetidine-1-carboxamide
CID 121097778
3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)azetidine-1-carboxamide
CID 121097788
[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-phenylmethanone
CID 121097488
3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylazetidine-1-carboxamide
CID 121097799
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]-pyridin-3-ylmethanone
CID 121097608
5-[1-[(2,5-dimethylphenyl)methyl]azetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 71784369
1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-phenylbutan-1-one
CID 71784336

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)methyl]-5-(1-thiophen-2-ylsulfonylazetidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(2-methoxyphenyl)methyl]-5-(1-thiophen-2-ylsulfonylazetidin-3-yl)-1,2,4-oxadiazole (CID 121097822) is 3-[(2-methoxyphenyl)methyl]-5-(1-thiophen-2-ylsulfonylazetidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2-methoxyphenyl)methyl]-5-(1-thiophen-2-ylsulfonylazetidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2-methoxyphenyl)methyl]-5-(1-thiophen-2-ylsulfonylazetidin-3-yl)-1,2,4-oxadiazole is COc1ccccc1Cc1noc(C2CN(S(=O)(=O)c3cccs3)C2)n1.
What is the InChIKey of 3-[(2-methoxyphenyl)methyl]-5-(1-thiophen-2-ylsulfonylazetidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is PZMZKMLQVQRPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-23-14-6-3-2-5-12(14)9-15-18-17(24-19-15)13-10-20(11-13)26(21,22)16-7-4-8-25-16/h2-8,13H,9-11H2,1H3.
What are the key properties of 3-[(2-methoxyphenyl)methyl]-5-(1-thiophen-2-ylsulfonylazetidin-3-yl)-1,2,4-oxadiazole?
3-[(2-methoxyphenyl)methyl]-5-(1-thiophen-2-ylsulfonylazetidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 391.47 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenyl)methyl]-5-(1-thiophen-2-ylsulfonylazetidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 121097822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).