1-[5-[2-(2,3-dihydro-1H-inden-5-ylsulfonyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

C17H22ClN3O3S — CID 120859637

IUPAC1-[5-[2-(2,3-dihydro-1H-inden-5-ylsulfonyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(CCS(=O)(=O)c3ccc4c(c3)CCC4)n2)CCC1
InChIInChI=1S/C17H21N3O3S.ClH/c18-17(8-2-9-17)16-19-15(23-20-16)7-10-24(21,22)14-6-5-12-3-1-4-13(12)11-14;/h5-6,11H,1-4,7-10,18H2;1H
InChIKeyJIVMZKSPJRECEN-UHFFFAOYSA-N
MW383.90 g/mol
LogP2.33
Rot. Bonds5

About 1-[5-[2-(2,3-dihydro-1H-inden-5-ylsulfonyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

1-[5-[2-(2,3-dihydro-1H-inden-5-ylsulfonyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120859637) has the molecular formula C17H22ClN3O3S and a molecular weight of 383.90 g/mol. Its IUPAC name is 1-[5-[2-(2,3-dihydro-1H-inden-5-ylsulfonyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[2-(2,3-dihydro-1H-inden-5-ylsulfonyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120859637
Molecular FormulaC17H22ClN3O3S
Molecular Weight383.90 g/mol
Exact Mass383.11
IUPAC Name1-[5-[2-(2,3-dihydro-1H-inden-5-ylsulfonyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(CCS(=O)(=O)c3ccc4c(c3)CCC4)n2)CCC1
InChIInChI=1S/C17H21N3O3S.ClH/c18-17(8-2-9-17)16-19-15(23-20-16)7-10-24(21,22)14-6-5-12-3-1-4-13(12)11-14;/h5-6,11H,1-4,7-10,18H2;1H
InChIKeyJIVMZKSPJRECEN-UHFFFAOYSA-N
XLogP2.33
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(2,3-dihydro-1H-inden-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120858813
1-[5-(2-cyclopentylsulfonylethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120858876
N-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-difluorobenzenesulfonamide
CID 120863376
N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 120855248
N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]naphthalene-2-sulfonamide;hydrochloride
CID 120852847
1-[5-[2-(4-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859276
N-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 120863717
1-[5-(2-naphthalen-2-ylethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859760
1-[5-[[4-(difluoromethylsulfonyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859147
1-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859920
1-[5-(2-methyl-3,4-dihydro-1H-naphthalen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120864711
1-[5-[2-(2-bromophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120858853

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2,3-dihydro-1H-inden-5-ylsulfonyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[2-(2,3-dihydro-1H-inden-5-ylsulfonyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120859637) is 1-[5-[2-(2,3-dihydro-1H-inden-5-ylsulfonyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[2-(2,3-dihydro-1H-inden-5-ylsulfonyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[2-(2,3-dihydro-1H-inden-5-ylsulfonyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cl.NC1(c2noc(CCS(=O)(=O)c3ccc4c(c3)CCC4)n2)CCC1.
What is the InChIKey of 1-[5-[2-(2,3-dihydro-1H-inden-5-ylsulfonyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is JIVMZKSPJRECEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S.ClH/c18-17(8-2-9-17)16-19-15(23-20-16)7-10-24(21,22)14-6-5-12-3-1-4-13(12)11-14;/h5-6,11H,1-4,7-10,18H2;1H.
What are the key properties of 1-[5-[2-(2,3-dihydro-1H-inden-5-ylsulfonyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[2-(2,3-dihydro-1H-inden-5-ylsulfonyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 383.90 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(2,3-dihydro-1H-inden-5-ylsulfonyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120859637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).