1-[5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

C17H22ClN3O3S — CID 120860723

IUPAC1-[5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(CCSc3ccc4c(c3)OCCCO4)n2)CCC1
InChIInChI=1S/C17H21N3O3S.ClH/c18-17(6-1-7-17)16-19-15(23-20-16)5-10-24-12-3-4-13-14(11-12)22-9-2-8-21-13;/h3-4,11H,1-2,5-10,18H2;1H
InChIKeyXSMROWRCSVLZFH-UHFFFAOYSA-N
MW383.90 g/mol
LogP3.33
Rot. Bonds5

About 1-[5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

1-[5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120860723) has the molecular formula C17H22ClN3O3S and a molecular weight of 383.90 g/mol. Its IUPAC name is 1-[5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120860723
Molecular FormulaC17H22ClN3O3S
Molecular Weight383.90 g/mol
Exact Mass383.11
IUPAC Name1-[5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(CCSc3ccc4c(c3)OCCCO4)n2)CCC1
InChIInChI=1S/C17H21N3O3S.ClH/c18-17(6-1-7-17)16-19-15(23-20-16)5-10-24-12-3-4-13-14(11-12)22-9-2-8-21-13;/h3-4,11H,1-2,5-10,18H2;1H
InChIKeyXSMROWRCSVLZFH-UHFFFAOYSA-N
XLogP3.33
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[2-(3,4-dimethoxyphenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851751
1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120864155
1-[5-[2-(2-bromophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120858853
1-[5-[2-(2-fluorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120852025
1-[5-[2-(4-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859276
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one;hydrochloride
CID 120816468
1-[5-[2-(4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862580
1-[5-(2-naphthalen-2-ylethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859760
1-[5-[2-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864528
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119401910
1-[5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120850989
1-[5-[2-(3,5-dimethylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861179

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120860723) is 1-[5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cl.NC1(c2noc(CCSc3ccc4c(c3)OCCCO4)n2)CCC1.
What is the InChIKey of 1-[5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is XSMROWRCSVLZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S.ClH/c18-17(6-1-7-17)16-19-15(23-20-16)5-10-24-12-3-4-13-14(11-12)22-9-2-8-21-13;/h3-4,11H,1-2,5-10,18H2;1H.
What are the key properties of 1-[5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 383.90 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120860723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).