1-[5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

C18H25ClN4O3S — CID 120862177

IUPAC1-[5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCCC(c3nc(C4(N)CCC4)no3)C2)cc1.Cl
InChIInChI=1S/C18H24N4O3S.ClH/c1-13-5-7-15(8-6-13)26(23,24)22-11-2-4-14(12-22)16-20-17(21-25-16)18(19)9-3-10-18;/h5-8,14H,2-4,9-12,19H2,1H3;1H
InChIKeyYGJPHSIHLMRQMX-UHFFFAOYSA-N
MW412.94 g/mol
LogP2.71
Rot. Bonds4

About 1-[5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

1-[5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120862177) has the molecular formula C18H25ClN4O3S and a molecular weight of 412.94 g/mol. Its IUPAC name is 1-[5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120862177
Molecular FormulaC18H25ClN4O3S
Molecular Weight412.94 g/mol
Exact Mass412.13
IUPAC Name1-[5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCCC(c3nc(C4(N)CCC4)no3)C2)cc1.Cl
InChIInChI=1S/C18H24N4O3S.ClH/c1-13-5-7-15(8-6-13)26(23,24)22-11-2-4-14(12-22)16-20-17(21-25-16)18(19)9-3-10-18;/h5-8,14H,2-4,9-12,19H2,1H3;1H
InChIKeyYGJPHSIHLMRQMX-UHFFFAOYSA-N
XLogP2.71
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride with MolForge

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Related Compounds

1-[5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120850233
3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 22424714
1-[5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861933
1-[5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861773
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 46350393
5-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 1456687
[3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 120856946
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 46350395
5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 92751621
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
CID 53112505
N,N-diethyl-4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 168832166
1-[5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861740

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120862177) is 1-[5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cc1ccc(S(=O)(=O)N2CCCC(c3nc(C4(N)CCC4)no3)C2)cc1.Cl.
What is the InChIKey of 1-[5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is YGJPHSIHLMRQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S.ClH/c1-13-5-7-15(8-6-13)26(23,24)22-11-2-4-14(12-22)16-20-17(21-25-16)18(19)9-3-10-18;/h5-8,14H,2-4,9-12,19H2,1H3;1H.
What are the key properties of 1-[5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 412.94 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120862177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).