2-benzyl-2'-tert-butylspiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine

C20H25N3OS — CID 118033048

IUPAC2-benzyl-2'-tert-butylspiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine
SMILESCC(C)(C)c1cc2c(s1)CCCC21N=C(N)N(Cc2ccccc2)O1
InChIInChI=1S/C20H25N3OS/c1-19(2,3)17-12-15-16(25-17)10-7-11-20(15)22-18(21)23(24-20)13-14-8-5-4-6-9-14/h4-6,8-9,12H,7,10-11,13H2,1-3H3,(H2,21,22)
InChIKeyGAGSOTJRZMQLOK-UHFFFAOYSA-N
MW355.51 g/mol
LogP4.30
Rot. Bonds2

About 2-benzyl-2'-tert-butylspiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine

2-benzyl-2'-tert-butylspiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine (PubChem CID 118033048) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 2-benzyl-2'-tert-butylspiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine.

Molecular Properties

Compound Name2-benzyl-2'-tert-butylspiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine
PubChem CID118033048
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name2-benzyl-2'-tert-butylspiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine
SMILESCC(C)(C)c1cc2c(s1)CCCC21N=C(N)N(Cc2ccccc2)O1
InChIInChI=1S/C20H25N3OS/c1-19(2,3)17-12-15-16(25-17)10-7-11-20(15)22-18(21)23(24-20)13-14-8-5-4-6-9-14/h4-6,8-9,12H,7,10-11,13H2,1-3H3,(H2,21,22)
InChIKeyGAGSOTJRZMQLOK-UHFFFAOYSA-N
XLogP4.30
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2'-tert-butylspiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine?
The IUPAC name of 2-benzyl-2'-tert-butylspiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine (CID 118033048) is 2-benzyl-2'-tert-butylspiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine.
What is the SMILES notation for 2-benzyl-2'-tert-butylspiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine?
The canonical SMILES for 2-benzyl-2'-tert-butylspiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine is CC(C)(C)c1cc2c(s1)CCCC21N=C(N)N(Cc2ccccc2)O1.
What is the InChIKey of 2-benzyl-2'-tert-butylspiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine?
The InChIKey is GAGSOTJRZMQLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-19(2,3)17-12-15-16(25-17)10-7-11-20(15)22-18(21)23(24-20)13-14-8-5-4-6-9-14/h4-6,8-9,12H,7,10-11,13H2,1-3H3,(H2,21,22).
What are the key properties of 2-benzyl-2'-tert-butylspiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine?
2-benzyl-2'-tert-butylspiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine has a molecular weight of 355.51 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2'-tert-butylspiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine is sourced from PubChem (CID 118033048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).