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

C17H23ClN4O3S — CID 120861773

IUPAC1-[5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCCC2c2nc(C3(N)CCC3)no2)cc1.Cl
InChIInChI=1S/C17H22N4O3S.ClH/c1-12-5-7-13(8-6-12)25(22,23)21-11-2-4-14(21)15-19-16(20-24-15)17(18)9-3-10-17;/h5-8,14H,2-4,9-11,18H2,1H3;1H
InChIKeyYZXNHXRMKPQADR-UHFFFAOYSA-N
MW398.92 g/mol
LogP2.66
Rot. Bonds4

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

1-[5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120861773) has the molecular formula C17H23ClN4O3S and a molecular weight of 398.92 g/mol. Its IUPAC name is 1-[5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120861773
Molecular FormulaC17H23ClN4O3S
Molecular Weight398.92 g/mol
Exact Mass398.12
IUPAC Name1-[5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCCC2c2nc(C3(N)CCC3)no2)cc1.Cl
InChIInChI=1S/C17H22N4O3S.ClH/c1-12-5-7-13(8-6-12)25(22,23)21-11-2-4-14(21)15-19-16(20-24-15)17(18)9-3-10-17;/h5-8,14H,2-4,9-11,18H2,1H3;1H
InChIKeyYZXNHXRMKPQADR-UHFFFAOYSA-N
XLogP2.66
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120862177
5-[1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53206219
1-[5-(1-propylsulfonylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120855240
2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5-methylsulfonyl-1,3,4-oxadiazole
CID 11937567
[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 120861642
1-[5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120850233
5-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8795196
5-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;hydrochloride
CID 120857461
6-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pyridin-2-amine
CID 102542824
4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 120860230
5-[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 93071706
3-(4-bromophenyl)-5-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 5008973

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120861773) is 1-[5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cc1ccc(S(=O)(=O)N2CCCC2c2nc(C3(N)CCC3)no2)cc1.Cl.
What is the InChIKey of 1-[5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is YZXNHXRMKPQADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S.ClH/c1-12-5-7-13(8-6-12)25(22,23)21-11-2-4-14(21)15-19-16(20-24-15)17(18)9-3-10-17;/h5-8,14H,2-4,9-11,18H2,1H3;1H.
What are the key properties of 1-[5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 398.92 g/mol, XLogP of 2.66, 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)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120861773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).