1-[5-(1,3-benzothiazol-6-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

C13H13ClN4OS — CID 120862025

IUPAC1-[5-(1,3-benzothiazol-6-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(-c3ccc4ncsc4c3)n2)CCC1
InChIInChI=1S/C13H12N4OS.ClH/c14-13(4-1-5-13)12-16-11(18-17-12)8-2-3-9-10(6-8)19-7-15-9;/h2-3,6-7H,1,4-5,14H2;1H
InChIKeyVUCBNHULJMFWIU-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.11
Rot. Bonds2

About 1-[5-(1,3-benzothiazol-6-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

1-[5-(1,3-benzothiazol-6-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120862025) has the molecular formula C13H13ClN4OS and a molecular weight of 308.79 g/mol. Its IUPAC name is 1-[5-(1,3-benzothiazol-6-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-(1,3-benzothiazol-6-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120862025
Molecular FormulaC13H13ClN4OS
Molecular Weight308.79 g/mol
Exact Mass308.05
IUPAC Name1-[5-(1,3-benzothiazol-6-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(-c3ccc4ncsc4c3)n2)CCC1
InChIInChI=1S/C13H12N4OS.ClH/c14-13(4-1-5-13)12-16-11(18-17-12)8-2-3-9-10(6-8)19-7-15-9;/h2-3,6-7H,1,4-5,14H2;1H
InChIKeyVUCBNHULJMFWIU-UHFFFAOYSA-N
XLogP3.11
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-(1,3-benzothiazol-6-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride with MolForge

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Related Compounds

1-[5-(1,3-benzothiazol-6-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120854176
1-[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863388
1-[5-(5-bromothiophen-3-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864420
1-[5-(2,3-dihydro-1H-inden-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120858813
1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120855098
1-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853935
1-[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61351934
1-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861722
1-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859350
1-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61353726
1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862536
7-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 120853792

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-benzothiazol-6-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-(1,3-benzothiazol-6-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120862025) is 1-[5-(1,3-benzothiazol-6-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-(1,3-benzothiazol-6-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-(1,3-benzothiazol-6-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cl.NC1(c2noc(-c3ccc4ncsc4c3)n2)CCC1.
What is the InChIKey of 1-[5-(1,3-benzothiazol-6-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is VUCBNHULJMFWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS.ClH/c14-13(4-1-5-13)12-16-11(18-17-12)8-2-3-9-10(6-8)19-7-15-9;/h2-3,6-7H,1,4-5,14H2;1H.
What are the key properties of 1-[5-(1,3-benzothiazol-6-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-(1,3-benzothiazol-6-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 308.79 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3-benzothiazol-6-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120862025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).