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

C14H18ClN3O3S — CID 120860209

IUPAC1-[5-[3-(methylsulfonylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCS(=O)(=O)Cc1cccc(-c2nc(C3(N)CCC3)no2)c1.Cl
InChIInChI=1S/C14H17N3O3S.ClH/c1-21(18,19)9-10-4-2-5-11(8-10)12-16-13(17-20-12)14(15)6-3-7-14;/h2,4-5,8H,3,6-7,9,15H2,1H3;1H
InChIKeyVBVLDYHXHDTLCD-UHFFFAOYSA-N
MW343.84 g/mol
LogP2.04
Rot. Bonds4

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

1-[5-[3-(methylsulfonylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120860209) has the molecular formula C14H18ClN3O3S and a molecular weight of 343.84 g/mol. Its IUPAC name is 1-[5-[3-(methylsulfonylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[3-(methylsulfonylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120860209
Molecular FormulaC14H18ClN3O3S
Molecular Weight343.84 g/mol
Exact Mass343.08
IUPAC Name1-[5-[3-(methylsulfonylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCS(=O)(=O)Cc1cccc(-c2nc(C3(N)CCC3)no2)c1.Cl
InChIInChI=1S/C14H17N3O3S.ClH/c1-21(18,19)9-10-4-2-5-11(8-10)12-16-13(17-20-12)14(15)6-3-7-14;/h2,4-5,8H,3,6-7,9,15H2,1H3;1H
InChIKeyVBVLDYHXHDTLCD-UHFFFAOYSA-N
XLogP2.04
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N-ethylbenzenesulfonamide
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[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide
CID 120860566
1-[5-[3-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120852555
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CID 61354336
1-[5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
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1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859522
1-[5-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863148
1-[5-(3-propoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 62920379
1-[5-[3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859176
3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-N-methylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(methylsulfonylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[3-(methylsulfonylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120860209) is 1-[5-[3-(methylsulfonylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[3-(methylsulfonylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[3-(methylsulfonylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is CS(=O)(=O)Cc1cccc(-c2nc(C3(N)CCC3)no2)c1.Cl.
What is the InChIKey of 1-[5-[3-(methylsulfonylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is VBVLDYHXHDTLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S.ClH/c1-21(18,19)9-10-4-2-5-11(8-10)12-16-13(17-20-12)14(15)6-3-7-14;/h2,4-5,8H,3,6-7,9,15H2,1H3;1H.
What are the key properties of 1-[5-[3-(methylsulfonylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[3-(methylsulfonylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 343.84 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(methylsulfonylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120860209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).