3-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole

C18H21N5O3S — CID 91918641

IUPAC3-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole
SMILESCn1cnc(S(=O)(=O)N2CCCC(Cc3noc(-c4ccccc4)n3)C2)c1
InChIInChI=1S/C18H21N5O3S/c1-22-12-17(19-13-22)27(24,25)23-9-5-6-14(11-23)10-16-20-18(26-21-16)15-7-3-2-4-8-15/h2-4,7-8,12-14H,5-6,9-11H2,1H3
InChIKeyCRMWKXNRTWDZPM-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.11
Rot. Bonds5

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

3-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole (PubChem CID 91918641) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 3-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole
PubChem CID91918641
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name3-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole
SMILESCn1cnc(S(=O)(=O)N2CCCC(Cc3noc(-c4ccccc4)n3)C2)c1
InChIInChI=1S/C18H21N5O3S/c1-22-12-17(19-13-22)27(24,25)23-9-5-6-14(11-23)10-16-20-18(26-21-16)15-7-3-2-4-8-15/h2-4,7-8,12-14H,5-6,9-11H2,1H3
InChIKeyCRMWKXNRTWDZPM-UHFFFAOYSA-N
XLogP2.11
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole (CID 91918641) is 3-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole is Cn1cnc(S(=O)(=O)N2CCCC(Cc3noc(-c4ccccc4)n3)C2)c1.
What is the InChIKey of 3-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole?
The InChIKey is CRMWKXNRTWDZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-22-12-17(19-13-22)27(24,25)23-9-5-6-14(11-23)10-16-20-18(26-21-16)15-7-3-2-4-8-15/h2-4,7-8,12-14H,5-6,9-11H2,1H3.
What are the key properties of 3-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole?
3-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole has a molecular weight of 387.47 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 91918641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).