[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanamine

C11H13N3OS — CID 61326220

IUPAC[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanamine
SMILESNCc1noc(-c2cc3c(s2)CCCC3)n1
InChIInChI=1S/C11H13N3OS/c12-6-10-13-11(15-14-10)9-5-7-3-1-2-4-8(7)16-9/h5H,1-4,6,12H2
InChIKeyHZMDGIABHOACDX-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.14
Rot. Bonds2

About [5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanamine

[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanamine (PubChem CID 61326220) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is [5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanamine
PubChem CID61326220
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanamine
SMILESNCc1noc(-c2cc3c(s2)CCCC3)n1
InChIInChI=1S/C11H13N3OS/c12-6-10-13-11(15-14-10)9-5-7-3-1-2-4-8(7)16-9/h5H,1-4,6,12H2
InChIKeyHZMDGIABHOACDX-UHFFFAOYSA-N
XLogP2.14
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660476
N-[[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62342741
1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62645545
N-[[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine
CID 62343764
2-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 61326729
[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methanamine
CID 65288902
2-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 61325270
2-methyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61324210
1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120855729
1-[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 103096145
ethyl 5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 55182732
cyclopropyl-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61324445

Frequently Asked Questions

What is the IUPAC name of [5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanamine?
The IUPAC name of [5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanamine (CID 61326220) is [5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanamine.
What is the SMILES notation for [5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanamine?
The canonical SMILES for [5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanamine is NCc1noc(-c2cc3c(s2)CCCC3)n1.
What is the InChIKey of [5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanamine?
The InChIKey is HZMDGIABHOACDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c12-6-10-13-11(15-14-10)9-5-7-3-1-2-4-8(7)16-9/h5H,1-4,6,12H2.
What are the key properties of [5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanamine?
[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanamine has a molecular weight of 235.31 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanamine is sourced from PubChem (CID 61326220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).