1-[5-[[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

C14H14BrClN4OS2 — CID 120858531

IUPAC1-[5-[[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(Cc3csc(-c4cc(Br)cs4)n3)n2)CCC1
InChIInChI=1S/C14H13BrN4OS2.ClH/c15-8-4-10(21-6-8)12-17-9(7-22-12)5-11-18-13(19-20-11)14(16)2-1-3-14;/h4,6-7H,1-3,5,16H2;1H
InChIKeyMHBJMNFITLHYBC-UHFFFAOYSA-N
MW433.78 g/mol
LogP4.37
Rot. Bonds4

About 1-[5-[[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

1-[5-[[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120858531) has the molecular formula C14H14BrClN4OS2 and a molecular weight of 433.78 g/mol. Its IUPAC name is 1-[5-[[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120858531
Molecular FormulaC14H14BrClN4OS2
Molecular Weight433.78 g/mol
Exact Mass431.95
IUPAC Name1-[5-[[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(Cc3csc(-c4cc(Br)cs4)n3)n2)CCC1
InChIInChI=1S/C14H13BrN4OS2.ClH/c15-8-4-10(21-6-8)12-17-9(7-22-12)5-11-18-13(19-20-11)14(16)2-1-3-14;/h4,6-7H,1-3,5,16H2;1H
InChIKeyMHBJMNFITLHYBC-UHFFFAOYSA-N
XLogP4.37
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.78
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[5-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120862931
1-[5-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853372
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-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120857088
N-[4-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide;hydrochloride
CID 120858775
N-[4-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-yl]furan-2-carboxamide;hydrochloride
CID 120861681
1-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860856
1-[5-[2-(4-bromophenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120857488
1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120864155
1-[5-(5-bromothiophen-3-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864420
1-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-bromopyridin-2-one;hydrochloride
CID 120860401
1-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863268

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120858531) is 1-[5-[[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cl.NC1(c2noc(Cc3csc(-c4cc(Br)cs4)n3)n2)CCC1.
What is the InChIKey of 1-[5-[[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is MHBJMNFITLHYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4OS2.ClH/c15-8-4-10(21-6-8)12-17-9(7-22-12)5-11-18-13(19-20-11)14(16)2-1-3-14;/h4,6-7H,1-3,5,16H2;1H.
What are the key properties of 1-[5-[[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 433.78 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120858531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).