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

C16H17ClFN3O2S — CID 120862731

IUPAC1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCOCc1c(-c2nc(C3(N)CCC3)no2)sc2cccc(F)c12.Cl
InChIInChI=1S/C16H16FN3O2S.ClH/c1-21-8-9-12-10(17)4-2-5-11(12)23-13(9)14-19-15(20-22-14)16(18)6-3-7-16;/h2,4-5H,3,6-8,18H2,1H3;1H
InChIKeyDCRCYDNGLRXNLR-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.00
Rot. Bonds4

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

1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120862731) has the molecular formula C16H17ClFN3O2S and a molecular weight of 369.85 g/mol. Its IUPAC name is 1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120862731
Molecular FormulaC16H17ClFN3O2S
Molecular Weight369.85 g/mol
Exact Mass369.07
IUPAC Name1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCOCc1c(-c2nc(C3(N)CCC3)no2)sc2cccc(F)c12.Cl
InChIInChI=1S/C16H16FN3O2S.ClH/c1-21-8-9-12-10(17)4-2-5-11(12)23-13(9)14-19-15(20-22-14)16(18)6-3-7-16;/h2,4-5H,3,6-8,18H2,1H3;1H
InChIKeyDCRCYDNGLRXNLR-UHFFFAOYSA-N
XLogP4.00
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868018
1-[5-[3-(methoxymethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851915
1-[5-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859230
1-[5-(2-benzyl-4-methyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863686
1-[5-(5-methoxy-3-methyl-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120863739
1-[5-(2-bromo-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 114560827
1-[5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859779
1-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862526
1-[5-(2-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 81462151
1-[5-(3-methoxy-5-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120857357
1-[5-(2-fluoro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860029
1-[5-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120856441

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120862731) is 1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is COCc1c(-c2nc(C3(N)CCC3)no2)sc2cccc(F)c12.Cl.
What is the InChIKey of 1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is DCRCYDNGLRXNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2S.ClH/c1-21-8-9-12-10(17)4-2-5-11(12)23-13(9)14-19-15(20-22-14)16(18)6-3-7-16;/h2,4-5H,3,6-8,18H2,1H3;1H.
What are the key properties of 1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 369.85 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120862731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).