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

C16H18ClN3O2S — CID 120863739

IUPAC1-[5-(5-methoxy-3-methyl-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCOc1ccc2sc(-c3nc(C4(N)CCC4)no3)c(C)c2c1.Cl
InChIInChI=1S/C16H17N3O2S.ClH/c1-9-11-8-10(20-2)4-5-12(11)22-13(9)14-18-15(19-21-14)16(17)6-3-7-16;/h4-5,8H,3,6-7,17H2,1-2H3;1H
InChIKeyGFLJQYKAAWWVMG-UHFFFAOYSA-N
MW351.86 g/mol
LogP4.03
Rot. Bonds3

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

1-[5-(5-methoxy-3-methyl-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120863739) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 1-[5-(5-methoxy-3-methyl-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-(5-methoxy-3-methyl-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120863739
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name1-[5-(5-methoxy-3-methyl-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCOc1ccc2sc(-c3nc(C4(N)CCC4)no3)c(C)c2c1.Cl
InChIInChI=1S/C16H17N3O2S.ClH/c1-9-11-8-10(20-2)4-5-12(11)22-13(9)14-18-15(19-21-14)16(17)6-3-7-16;/h4-5,8H,3,6-7,17H2,1-2H3;1H
InChIKeyGFLJQYKAAWWVMG-UHFFFAOYSA-N
XLogP4.03
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859230
1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862536
1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120854803
1-[5-(3-methoxy-5-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120857357
1-[5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 61351511
1-[5-(2-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120850187
1-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861722
1-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862526
N-[5-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-4-methoxybenzamide
CID 120863210
1-[5-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860894
1-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120856611
N-[5-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-4-methoxybenzamide
CID 120855614

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-methoxy-3-methyl-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-(5-methoxy-3-methyl-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120863739) is 1-[5-(5-methoxy-3-methyl-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-(5-methoxy-3-methyl-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-(5-methoxy-3-methyl-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is COc1ccc2sc(-c3nc(C4(N)CCC4)no3)c(C)c2c1.Cl.
What is the InChIKey of 1-[5-(5-methoxy-3-methyl-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is GFLJQYKAAWWVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S.ClH/c1-9-11-8-10(20-2)4-5-12(11)22-13(9)14-18-15(19-21-14)16(17)6-3-7-16;/h4-5,8H,3,6-7,17H2,1-2H3;1H.
What are the key properties of 1-[5-(5-methoxy-3-methyl-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-(5-methoxy-3-methyl-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 351.86 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-methoxy-3-methyl-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120863739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).