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

C14H17BrClN3OS — CID 120858853

IUPAC1-[5-[2-(2-bromophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(CCSc3ccccc3Br)n2)CCC1
InChIInChI=1S/C14H16BrN3OS.ClH/c15-10-4-1-2-5-11(10)20-9-6-12-17-13(18-19-12)14(16)7-3-8-14;/h1-2,4-5H,3,6-9,16H2;1H
InChIKeyWPWKGGOGPAGJBI-UHFFFAOYSA-N
MW390.73 g/mol
LogP3.93
Rot. Bonds5

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

1-[5-[2-(2-bromophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120858853) has the molecular formula C14H17BrClN3OS and a molecular weight of 390.73 g/mol. Its IUPAC name is 1-[5-[2-(2-bromophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[2-(2-bromophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120858853
Molecular FormulaC14H17BrClN3OS
Molecular Weight390.73 g/mol
Exact Mass389.00
IUPAC Name1-[5-[2-(2-bromophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(CCSc3ccccc3Br)n2)CCC1
InChIInChI=1S/C14H16BrN3OS.ClH/c15-10-4-1-2-5-11(10)20-9-6-12-17-13(18-19-12)14(16)7-3-8-14;/h1-2,4-5H,3,6-9,16H2;1H
InChIKeyWPWKGGOGPAGJBI-UHFFFAOYSA-N
XLogP3.93
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.73
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-[2-(2-bromophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride with MolForge

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Related Compounds

1-[5-[2-(2-fluorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120852025
1-[5-[2-(4-bromophenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120857488
1-[5-(2-naphthalen-2-ylethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859760
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-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 79212212
4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one;hydrochloride
CID 120858873
1-[5-(2-phenoxyethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 61352710
1-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-bromopyridin-2-one;hydrochloride
CID 120860401
1-[5-[2-(3,4-dimethoxyphenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851751
1-[5-[2-(4-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859276
1-[5-(2-naphthalen-2-ylethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851524
1-[5-[2-(1,3-benzoxazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853951

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2-bromophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[2-(2-bromophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120858853) is 1-[5-[2-(2-bromophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[2-(2-bromophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[2-(2-bromophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cl.NC1(c2noc(CCSc3ccccc3Br)n2)CCC1.
What is the InChIKey of 1-[5-[2-(2-bromophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is WPWKGGOGPAGJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3OS.ClH/c15-10-4-1-2-5-11(10)20-9-6-12-17-13(18-19-12)14(16)7-3-8-14;/h1-2,4-5H,3,6-9,16H2;1H.
What are the key properties of 1-[5-[2-(2-bromophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[2-(2-bromophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 390.73 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(2-bromophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120858853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).