2-methyl-2'-(3-methylphenyl)spiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine

C17H19N3OS — CID 118033112

IUPAC2-methyl-2'-(3-methylphenyl)spiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine
SMILESCc1cccc(-c2cc3c(s2)CCCC32N=C(N)N(C)O2)c1
InChIInChI=1S/C17H19N3OS/c1-11-5-3-6-12(9-11)15-10-13-14(22-15)7-4-8-17(13)19-16(18)20(2)21-17/h3,5-6,9-10H,4,7-8H2,1-2H3,(H2,18,19)
InChIKeyIUDZUZXOFLTQHD-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.40
Rot. Bonds1

About 2-methyl-2'-(3-methylphenyl)spiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine

2-methyl-2'-(3-methylphenyl)spiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine (PubChem CID 118033112) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-methyl-2'-(3-methylphenyl)spiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine.

Molecular Properties

Compound Name2-methyl-2'-(3-methylphenyl)spiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine
PubChem CID118033112
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name2-methyl-2'-(3-methylphenyl)spiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine
SMILESCc1cccc(-c2cc3c(s2)CCCC32N=C(N)N(C)O2)c1
InChIInChI=1S/C17H19N3OS/c1-11-5-3-6-12(9-11)15-10-13-14(22-15)7-4-8-17(13)19-16(18)20(2)21-17/h3,5-6,9-10H,4,7-8H2,1-2H3,(H2,18,19)
InChIKeyIUDZUZXOFLTQHD-UHFFFAOYSA-N
XLogP3.40
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,10'-dimethylspiro[1,2,4-oxadiazole-5,8'-4,5,6,7-tetrahydro-1,3-benzodioxecine]-3-amine
CID 91584029
2-benzyl-2'-tert-butylspiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine
CID 118033048
2-methyl-6'-(3-methylphenyl)-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydro-1H-naphthalene]-3-amine
CID 143944618
3-[(5R)-3-amino-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile;3,4-dihydro-2H-chromene
CID 143944612
3-(4'-acetyl-3-amino-2-methylspiro[1,2,4-oxadiazole-5,8'-3,5,6,7-tetrahydro-2H-1,4-benzoxazecine]-10'-yl)benzonitrile
CID 90750075
6'-bromo-2-methyl-2'-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 91092630
CID 58424406
CID 58424406
(6S)-2-amino-3,6-dimethyl-6-[5-(3-methylphenyl)-1,2-oxazol-3-yl]-5H-pyrimidin-4-one
CID 69091188
CID 70239648
CID 70239648
2'-(2,3-dihydro-1-benzofuran-5-yl)spiro[5,6-dihydro-1,3-thiazine-4,4'-6,7-dihydro-5H-1-benzothiophene]-2-amine
CID 72550434
CID 58424052
CID 58424052
6'-(3-fluorophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58424020

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2'-(3-methylphenyl)spiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine?
The IUPAC name of 2-methyl-2'-(3-methylphenyl)spiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine (CID 118033112) is 2-methyl-2'-(3-methylphenyl)spiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine.
What is the SMILES notation for 2-methyl-2'-(3-methylphenyl)spiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine?
The canonical SMILES for 2-methyl-2'-(3-methylphenyl)spiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine is Cc1cccc(-c2cc3c(s2)CCCC32N=C(N)N(C)O2)c1.
What is the InChIKey of 2-methyl-2'-(3-methylphenyl)spiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine?
The InChIKey is IUDZUZXOFLTQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-11-5-3-6-12(9-11)15-10-13-14(22-15)7-4-8-17(13)19-16(18)20(2)21-17/h3,5-6,9-10H,4,7-8H2,1-2H3,(H2,18,19).
What are the key properties of 2-methyl-2'-(3-methylphenyl)spiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine?
2-methyl-2'-(3-methylphenyl)spiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine has a molecular weight of 313.43 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2'-(3-methylphenyl)spiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine is sourced from PubChem (CID 118033112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).