4-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylpiperazin-2-one;hydrochloride

C16H20ClN5O4S — CID 120861233

IUPAC4-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylpiperazin-2-one;hydrochloride
SMILESCl.NC1(c2noc(-c3ccc(S(=O)(=O)N4CCNC(=O)C4)cc3)n2)CCC1
InChIInChI=1S/C16H19N5O4S.ClH/c17-16(6-1-7-16)15-19-14(25-20-15)11-2-4-12(5-3-11)26(23,24)21-9-8-18-13(22)10-21;/h2-5H,1,6-10,17H2,(H,18,22);1H
InChIKeyPSHXULXGNBHTPL-UHFFFAOYSA-N
MW413.89 g/mol
LogP0.62
Rot. Bonds4

About 4-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylpiperazin-2-one;hydrochloride

4-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylpiperazin-2-one;hydrochloride (PubChem CID 120861233) has the molecular formula C16H20ClN5O4S and a molecular weight of 413.89 g/mol. Its IUPAC name is 4-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylpiperazin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylpiperazin-2-one;hydrochloride
PubChem CID120861233
Molecular FormulaC16H20ClN5O4S
Molecular Weight413.89 g/mol
Exact Mass413.09
IUPAC Name4-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylpiperazin-2-one;hydrochloride
SMILESCl.NC1(c2noc(-c3ccc(S(=O)(=O)N4CCNC(=O)C4)cc3)n2)CCC1
InChIInChI=1S/C16H19N5O4S.ClH/c17-16(6-1-7-16)15-19-14(25-20-15)11-2-4-12(5-3-11)26(23,24)21-9-8-18-13(22)10-21;/h2-5H,1,6-10,17H2,(H,18,22);1H
InChIKeyPSHXULXGNBHTPL-UHFFFAOYSA-N
XLogP0.62
TPSA131.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylpiperazin-2-one
CID 120861234
1-[5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861740
1-[5-[4-(azepan-1-ylsulfonyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851007
1-[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120852096
1-[5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120863287
4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-N,N-diethylbenzenesulfonamide;hydrochloride
CID 120855787
4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 120855132
[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide
CID 120860566
1-[5-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863340
4-(4-aminophenyl)sulfonylpiperazin-2-one
CID 16783955
4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)benzenesulfonamide
CID 120863292
1-[5-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860179

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylpiperazin-2-one;hydrochloride?
The IUPAC name of 4-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylpiperazin-2-one;hydrochloride (CID 120861233) is 4-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylpiperazin-2-one;hydrochloride.
What is the SMILES notation for 4-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylpiperazin-2-one;hydrochloride?
The canonical SMILES for 4-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylpiperazin-2-one;hydrochloride is Cl.NC1(c2noc(-c3ccc(S(=O)(=O)N4CCNC(=O)C4)cc3)n2)CCC1.
What is the InChIKey of 4-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylpiperazin-2-one;hydrochloride?
The InChIKey is PSHXULXGNBHTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4S.ClH/c17-16(6-1-7-16)15-19-14(25-20-15)11-2-4-12(5-3-11)26(23,24)21-9-8-18-13(22)10-21;/h2-5H,1,6-10,17H2,(H,18,22);1H.
What are the key properties of 4-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylpiperazin-2-one;hydrochloride?
4-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylpiperazin-2-one;hydrochloride has a molecular weight of 413.89 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylpiperazin-2-one;hydrochloride is sourced from PubChem (CID 120861233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).