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

C14H16Cl3N3OS — CID 120858803

IUPAC1-[5-[1-(2,5-dichlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCC(Sc1cc(Cl)ccc1Cl)c1nc(C2(N)CCC2)no1.Cl
InChIInChI=1S/C14H15Cl2N3OS.ClH/c1-8(21-11-7-9(15)3-4-10(11)16)12-18-13(19-20-12)14(17)5-2-6-14;/h3-4,7-8H,2,5-6,17H2,1H3;1H
InChIKeyZLOWYBUSWORRGR-UHFFFAOYSA-N
MW380.73 g/mol
LogP4.99
Rot. Bonds4

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

1-[5-[1-(2,5-dichlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120858803) has the molecular formula C14H16Cl3N3OS and a molecular weight of 380.73 g/mol. Its IUPAC name is 1-[5-[1-(2,5-dichlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[1-(2,5-dichlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120858803
Molecular FormulaC14H16Cl3N3OS
Molecular Weight380.73 g/mol
Exact Mass379.01
IUPAC Name1-[5-[1-(2,5-dichlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCC(Sc1cc(Cl)ccc1Cl)c1nc(C2(N)CCC2)no1.Cl
InChIInChI=1S/C14H15Cl2N3OS.ClH/c1-8(21-11-7-9(15)3-4-10(11)16)12-18-13(19-20-12)14(17)5-2-6-14;/h3-4,7-8H,2,5-6,17H2,1H3;1H
InChIKeyZLOWYBUSWORRGR-UHFFFAOYSA-N
XLogP4.99
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.73
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[1-(2,4-dichlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861132
1-[5-[1-(2,4-dichlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853160
1-[5-[1-(2-chloro-5-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862814
1-[5-[(2,5-dichlorophenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859103
1-[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859241
1-[5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864326
1-[5-[(4-chloro-2-methylphenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120863817
N-[1-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-4-chlorobenzamide
CID 120856740
1-[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863388
1-[5-[(2,4-dimethylphenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861473
N-[1-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2-chloro-4-(trifluoromethyl)aniline;hydrochloride
CID 120859373
1-[5-[1-(4-phenylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859641

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(2,5-dichlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[1-(2,5-dichlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120858803) is 1-[5-[1-(2,5-dichlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[1-(2,5-dichlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[1-(2,5-dichlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is CC(Sc1cc(Cl)ccc1Cl)c1nc(C2(N)CCC2)no1.Cl.
What is the InChIKey of 1-[5-[1-(2,5-dichlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is ZLOWYBUSWORRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3OS.ClH/c1-8(21-11-7-9(15)3-4-10(11)16)12-18-13(19-20-12)14(17)5-2-6-14;/h3-4,7-8H,2,5-6,17H2,1H3;1H.
What are the key properties of 1-[5-[1-(2,5-dichlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[1-(2,5-dichlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 380.73 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(2,5-dichlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120858803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).