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

C16H20ClN3OS2 — CID 120860051

IUPAC1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(-c3ccc(C4SCCCS4)cc3)n2)CCC1
InChIInChI=1S/C16H19N3OS2.ClH/c17-16(7-1-8-16)15-18-13(20-19-15)11-3-5-12(6-4-11)14-21-9-2-10-22-14;/h3-6,14H,1-2,7-10,17H2;1H
InChIKeyYIIMDHJXDFPKQK-UHFFFAOYSA-N
MW369.94 g/mol
LogP4.36
Rot. Bonds3

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

1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120860051) has the molecular formula C16H20ClN3OS2 and a molecular weight of 369.94 g/mol. Its IUPAC name is 1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120860051
Molecular FormulaC16H20ClN3OS2
Molecular Weight369.94 g/mol
Exact Mass369.07
IUPAC Name1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(-c3ccc(C4SCCCS4)cc3)n2)CCC1
InChIInChI=1S/C16H19N3OS2.ClH/c17-16(7-1-8-16)15-18-13(20-19-15)11-3-5-12(6-4-11)14-21-9-2-10-22-14;/h3-6,14H,1-2,7-10,17H2;1H
InChIKeyYIIMDHJXDFPKQK-UHFFFAOYSA-N
XLogP4.36
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.94
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851878
1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862536
1-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859325
1-[5-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853706
1-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanone
CID 120861030
1-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)cyclopentan-1-amine;hydrochloride
CID 120855657
1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120854803
1-[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863388
[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide
CID 120860566
1-[5-(4-cyclohexyloxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863830
1-[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61352714
1-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61351739

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120860051) is 1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cl.NC1(c2noc(-c3ccc(C4SCCCS4)cc3)n2)CCC1.
What is the InChIKey of 1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is YIIMDHJXDFPKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS2.ClH/c17-16(7-1-8-16)15-18-13(20-19-15)11-3-5-12(6-4-11)14-21-9-2-10-22-14;/h3-6,14H,1-2,7-10,17H2;1H.
What are the key properties of 1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 369.94 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120860051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).