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

C17H23ClN4O3S — CID 120863287

IUPAC1-[5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)n2)CCC1
InChIInChI=1S/C17H22N4O3S.ClH/c18-17(8-5-9-17)16-19-15(24-20-16)13-6-4-7-14(12-13)25(22,23)21-10-2-1-3-11-21;/h4,6-7,12H,1-3,5,8-11,18H2;1H
InChIKeyLEIJYUDAXFSBQV-UHFFFAOYSA-N
MW398.92 g/mol
LogP2.67
Rot. Bonds4

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

1-[5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120863287) has the molecular formula C17H23ClN4O3S and a molecular weight of 398.92 g/mol. Its IUPAC name is 1-[5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120863287
Molecular FormulaC17H23ClN4O3S
Molecular Weight398.92 g/mol
Exact Mass398.12
IUPAC Name1-[5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)n2)CCC1
InChIInChI=1S/C17H22N4O3S.ClH/c18-17(8-5-9-17)16-19-15(24-20-16)13-6-4-7-14(12-13)25(22,23)21-10-2-1-3-11-21;/h4,6-7,12H,1-3,5,8-11,18H2;1H
InChIKeyLEIJYUDAXFSBQV-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860179
1-[5-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863340
3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N-ethylbenzenesulfonamide
CID 120861710
1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61354336
1-[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120852096
1-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853991
1-[5-[3-(methylsulfonylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860209
1-[5-(4-ethyl-3-morpholin-4-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862042
4-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylpiperazin-2-one
CID 120861234
4-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylpiperazin-2-one;hydrochloride
CID 120861233

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120863287) is 1-[5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cl.NC1(c2noc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)n2)CCC1.
What is the InChIKey of 1-[5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is LEIJYUDAXFSBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S.ClH/c18-17(8-5-9-17)16-19-15(24-20-16)13-6-4-7-14(12-13)25(22,23)21-10-2-1-3-11-21;/h4,6-7,12H,1-3,5,8-11,18H2;1H.
What are the key properties of 1-[5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 398.92 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120863287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).