3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole

C14H15ClN2O3S — CID 131961736

IUPAC3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole
SMILESCS(=O)(=O)C1(c2nc(Cc3ccccc3Cl)no2)CCC1
InChIInChI=1S/C14H15ClN2O3S/c1-21(18,19)14(7-4-8-14)13-16-12(17-20-13)9-10-5-2-3-6-11(10)15/h2-3,5-6H,4,7-9H2,1H3
InChIKeyIBQQRNAKVFMFCQ-UHFFFAOYSA-N
MW326.81 g/mol
LogP2.74
Rot. Bonds4

About 3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole

3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole (PubChem CID 131961736) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole
PubChem CID131961736
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole
SMILESCS(=O)(=O)C1(c2nc(Cc3ccccc3Cl)no2)CCC1
InChIInChI=1S/C14H15ClN2O3S/c1-21(18,19)14(7-4-8-14)13-16-12(17-20-13)9-10-5-2-3-6-11(10)15/h2-3,5-6H,4,7-9H2,1H3
InChIKeyIBQQRNAKVFMFCQ-UHFFFAOYSA-N
XLogP2.74
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropan-1-amine
CID 65465196
4-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol
CID 106950155
methyl 1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79733484
3-[(2-chlorophenyl)methyl]-5-[4-(methoxymethyl)piperidin-4-yl]-1,2,4-oxadiazole
CID 120834343
3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxylic acid
CID 96592622
1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 82787634
2-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136813444
methyl 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 82788801
N-[(1R)-1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]propane-1-sulfonamide
CID 97212046
2-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 55203356
3-[(2-methylphenyl)methyl]-5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 63124252
5-(1-methylsulfonylcyclopentyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 139003541

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole (CID 131961736) is 3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole is CS(=O)(=O)C1(c2nc(Cc3ccccc3Cl)no2)CCC1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole?
The InChIKey is IBQQRNAKVFMFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-21(18,19)14(7-4-8-14)13-16-12(17-20-13)9-10-5-2-3-6-11(10)15/h2-3,5-6H,4,7-9H2,1H3.
What are the key properties of 3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole?
3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole has a molecular weight of 326.81 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole is sourced from PubChem (CID 131961736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).