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

C16H22ClN3O2S — CID 120851174

IUPAC1-[5-[(4-ethoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
SMILESCCOc1ccc(SCc2nc(C3(N)CCCC3)no2)cc1.Cl
InChIInChI=1S/C16H21N3O2S.ClH/c1-2-20-12-5-7-13(8-6-12)22-11-14-18-15(19-21-14)16(17)9-3-4-10-16;/h5-8H,2-4,9-11,17H2,1H3;1H
InChIKeyDDBKQKQJWQUBIJ-UHFFFAOYSA-N
MW355.89 g/mol
LogP3.91
Rot. Bonds6

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

1-[5-[(4-ethoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride (PubChem CID 120851174) has the molecular formula C16H22ClN3O2S and a molecular weight of 355.89 g/mol. Its IUPAC name is 1-[5-[(4-ethoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[(4-ethoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
PubChem CID120851174
Molecular FormulaC16H22ClN3O2S
Molecular Weight355.89 g/mol
Exact Mass355.11
IUPAC Name1-[5-[(4-ethoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
SMILESCCOc1ccc(SCc2nc(C3(N)CCCC3)no2)cc1.Cl
InChIInChI=1S/C16H21N3O2S.ClH/c1-2-20-12-5-7-13(8-6-12)22-11-14-18-15(19-21-14)16(17)9-3-4-10-16;/h5-8H,2-4,9-11,17H2,1H3;1H
InChIKeyDDBKQKQJWQUBIJ-UHFFFAOYSA-N
XLogP3.91
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 79212212
1-[5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120850989
3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)propan-1-one;hydrochloride
CID 120859363
1-[5-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120857088
4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methoxy]phenol;hydrochloride
CID 120854814
1-[4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-fluorophenyl]ethanone
CID 120852660
1-[5-[(4-tert-butylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120853869
1-[5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859393
1-[5-[(4-phenylmethoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120854824
1-[5-(2-phenoxyethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 61352710
1-[5-[2-(3,4-dimethoxyphenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851751
3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 120851873

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-ethoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[(4-ethoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride (CID 120851174) is 1-[5-[(4-ethoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[(4-ethoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[(4-ethoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride is CCOc1ccc(SCc2nc(C3(N)CCCC3)no2)cc1.Cl.
What is the InChIKey of 1-[5-[(4-ethoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The InChIKey is DDBKQKQJWQUBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S.ClH/c1-2-20-12-5-7-13(8-6-12)22-11-14-18-15(19-21-14)16(17)9-3-4-10-16;/h5-8H,2-4,9-11,17H2,1H3;1H.
What are the key properties of 1-[5-[(4-ethoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
1-[5-[(4-ethoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride has a molecular weight of 355.89 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-ethoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride is sourced from PubChem (CID 120851174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).