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

C13H18N4OS — CID 79077366

IUPAC3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESCN(C)Cc1noc(-c2c(N)sc3c2CCCC3)n1
InChIInChI=1S/C13H18N4OS/c1-17(2)7-10-15-13(18-16-10)11-8-5-3-4-6-9(8)19-12(11)14/h3-7,14H2,1-2H3
InChIKeyBFGUBIJQPIZIGL-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.32
Rot. Bonds3

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

3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (PubChem CID 79077366) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.

Molecular Properties

Compound Name3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
PubChem CID79077366
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESCN(C)Cc1noc(-c2c(N)sc3c2CCCC3)n1
InChIInChI=1S/C13H18N4OS/c1-17(2)7-10-15-13(18-16-10)11-8-5-3-4-6-9(8)19-12(11)14/h3-7,14H2,1-2H3
InChIKeyBFGUBIJQPIZIGL-UHFFFAOYSA-N
XLogP2.32
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The IUPAC name of 3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (CID 79077366) is 3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.
What is the SMILES notation for 3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The canonical SMILES for 3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is CN(C)Cc1noc(-c2c(N)sc3c2CCCC3)n1.
What is the InChIKey of 3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The InChIKey is BFGUBIJQPIZIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-17(2)7-10-15-13(18-16-10)11-8-5-3-4-6-9(8)19-12(11)14/h3-7,14H2,1-2H3.
What are the key properties of 3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine has a molecular weight of 278.38 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is sourced from PubChem (CID 79077366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).