3-methyl-5-[4-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]oxyphenyl]-1,2,4-oxadiazole

C16H17N5O4S — CID 91905427

IUPAC3-methyl-5-[4-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]oxyphenyl]-1,2,4-oxadiazole
SMILESCc1noc(-c2ccc(OC3CN(S(=O)(=O)c4cn(C)cn4)C3)cc2)n1
InChIInChI=1S/C16H17N5O4S/c1-11-18-16(25-19-11)12-3-5-13(6-4-12)24-14-7-21(8-14)26(22,23)15-9-20(2)10-17-15/h3-6,9-10,14H,7-8H2,1-2H3
InChIKeyAOWPZUKVQNTKKW-UHFFFAOYSA-N
MW375.41 g/mol
LogP1.23
Rot. Bonds5

About 3-methyl-5-[4-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]oxyphenyl]-1,2,4-oxadiazole

3-methyl-5-[4-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]oxyphenyl]-1,2,4-oxadiazole (PubChem CID 91905427) has the molecular formula C16H17N5O4S and a molecular weight of 375.41 g/mol. Its IUPAC name is 3-methyl-5-[4-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]oxyphenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[4-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]oxyphenyl]-1,2,4-oxadiazole
PubChem CID91905427
Molecular FormulaC16H17N5O4S
Molecular Weight375.41 g/mol
Exact Mass375.10
IUPAC Name3-methyl-5-[4-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]oxyphenyl]-1,2,4-oxadiazole
SMILESCc1noc(-c2ccc(OC3CN(S(=O)(=O)c4cn(C)cn4)C3)cc2)n1
InChIInChI=1S/C16H17N5O4S/c1-11-18-16(25-19-11)12-3-5-13(6-4-12)24-14-7-21(8-14)26(22,23)15-9-20(2)10-17-15/h3-6,9-10,14H,7-8H2,1-2H3
InChIKeyAOWPZUKVQNTKKW-UHFFFAOYSA-N
XLogP1.23
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]oxyphenyl]-3-methyl-1,2,4-oxadiazole
CID 91905431
1-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylphenoxy)piperidine
CID 131934981
N,N-diethyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]azetidine-1-carboxamide
CID 91915171
3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-N-propan-2-ylazetidine-1-carboxamide
CID 91915170
1-methyl-4-[(3R,4R)-3-phenoxy-4-phenylpyrrolidin-1-yl]sulfonylimidazole
CID 125481047
2-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]oxy-3-(trifluoromethyl)pyridine
CID 122251194
(2-methoxyphenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]azetidin-1-yl]methanone
CID 91905450
(3aR,6aR)-5-(1-methylimidazol-4-yl)sulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97422267
2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 71861370
(2R,3aS,6aS)-2-methyl-5-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97369174
[(3S,4R)-4-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid
CID 90405790
3-methyl-5-[3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 110257201

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]oxyphenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[4-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]oxyphenyl]-1,2,4-oxadiazole (CID 91905427) is 3-methyl-5-[4-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]oxyphenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[4-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]oxyphenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[4-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]oxyphenyl]-1,2,4-oxadiazole is Cc1noc(-c2ccc(OC3CN(S(=O)(=O)c4cn(C)cn4)C3)cc2)n1.
What is the InChIKey of 3-methyl-5-[4-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]oxyphenyl]-1,2,4-oxadiazole?
The InChIKey is AOWPZUKVQNTKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4S/c1-11-18-16(25-19-11)12-3-5-13(6-4-12)24-14-7-21(8-14)26(22,23)15-9-20(2)10-17-15/h3-6,9-10,14H,7-8H2,1-2H3.
What are the key properties of 3-methyl-5-[4-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]oxyphenyl]-1,2,4-oxadiazole?
3-methyl-5-[4-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]oxyphenyl]-1,2,4-oxadiazole has a molecular weight of 375.41 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]oxyphenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 91905427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).