1-[5-[2-(3,4-dimethoxyphenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride

C17H24ClN3O3S — CID 120851751

IUPAC1-[5-[2-(3,4-dimethoxyphenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
SMILESCOc1ccc(SCCc2nc(C3(N)CCCC3)no2)cc1OC.Cl
InChIInChI=1S/C17H23N3O3S.ClH/c1-21-13-6-5-12(11-14(13)22-2)24-10-7-15-19-16(20-23-15)17(18)8-3-4-9-17;/h5-6,11H,3-4,7-10,18H2,1-2H3;1H
InChIKeyJHFJQKOZQFHKII-UHFFFAOYSA-N
MW385.92 g/mol
LogP3.57
Rot. Bonds7

About 1-[5-[2-(3,4-dimethoxyphenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride

1-[5-[2-(3,4-dimethoxyphenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride (PubChem CID 120851751) has the molecular formula C17H24ClN3O3S and a molecular weight of 385.92 g/mol. Its IUPAC name is 1-[5-[2-(3,4-dimethoxyphenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[2-(3,4-dimethoxyphenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
PubChem CID120851751
Molecular FormulaC17H24ClN3O3S
Molecular Weight385.92 g/mol
Exact Mass385.12
IUPAC Name1-[5-[2-(3,4-dimethoxyphenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
SMILESCOc1ccc(SCCc2nc(C3(N)CCCC3)no2)cc1OC.Cl
InChIInChI=1S/C17H23N3O3S.ClH/c1-21-13-6-5-12(11-14(13)22-2)24-10-7-15-19-16(20-23-15)17(18)8-3-4-9-17;/h5-6,11H,3-4,7-10,18H2,1-2H3;1H
InChIKeyJHFJQKOZQFHKII-UHFFFAOYSA-N
XLogP3.57
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
1-[5-[2-(3-chloro-4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851225
1-[5-[(2-methoxy-4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120853984
1-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861722
1-[5-[(2-methoxy-5-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860451
1-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120864407
1-[5-[2-(2-fluorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120852025
1-[5-[(5-chloro-2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862598
N-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-chloro-2-methoxyaniline;hydrochloride
CID 120851801
1-[5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120855647
1-[5-[2-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864528
1-[5-[(4-ethoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851174

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(3,4-dimethoxyphenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[2-(3,4-dimethoxyphenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride (CID 120851751) is 1-[5-[2-(3,4-dimethoxyphenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[2-(3,4-dimethoxyphenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[2-(3,4-dimethoxyphenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride is COc1ccc(SCCc2nc(C3(N)CCCC3)no2)cc1OC.Cl.
What is the InChIKey of 1-[5-[2-(3,4-dimethoxyphenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The InChIKey is JHFJQKOZQFHKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S.ClH/c1-21-13-6-5-12(11-14(13)22-2)24-10-7-15-19-16(20-23-15)17(18)8-3-4-9-17;/h5-6,11H,3-4,7-10,18H2,1-2H3;1H.
What are the key properties of 1-[5-[2-(3,4-dimethoxyphenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
1-[5-[2-(3,4-dimethoxyphenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride has a molecular weight of 385.92 g/mol, XLogP of 3.57, 7 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-dimethoxyphenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride is sourced from PubChem (CID 120851751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).