2-[5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride

C13H21ClN4OS — CID 119930333

IUPAC2-[5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
SMILESCC(c1cccs1)N(C)Cc1nc(C(C)(C)N)no1.Cl
InChIInChI=1S/C13H20N4OS.ClH/c1-9(10-6-5-7-19-10)17(4)8-11-15-12(16-18-11)13(2,3)14;/h5-7,9H,8,14H2,1-4H3;1H
InChIKeyOWRROECZCPALOK-UHFFFAOYSA-N
MW316.86 g/mol
LogP2.94
Rot. Bonds5

About 2-[5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride

2-[5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride (PubChem CID 119930333) has the molecular formula C13H21ClN4OS and a molecular weight of 316.86 g/mol. Its IUPAC name is 2-[5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride.

Molecular Properties

Compound Name2-[5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
PubChem CID119930333
Molecular FormulaC13H21ClN4OS
Molecular Weight316.86 g/mol
Exact Mass316.11
IUPAC Name2-[5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
SMILESCC(c1cccs1)N(C)Cc1nc(C(C)(C)N)no1.Cl
InChIInChI=1S/C13H20N4OS.ClH/c1-9(10-6-5-7-19-10)17(4)8-11-15-12(16-18-11)13(2,3)14;/h5-7,9H,8,14H2,1-4H3;1H
InChIKeyOWRROECZCPALOK-UHFFFAOYSA-N
XLogP2.94
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.86
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The IUPAC name of 2-[5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride (CID 119930333) is 2-[5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride.
What is the SMILES notation for 2-[5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The canonical SMILES for 2-[5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride is CC(c1cccs1)N(C)Cc1nc(C(C)(C)N)no1.Cl.
What is the InChIKey of 2-[5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The InChIKey is OWRROECZCPALOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS.ClH/c1-9(10-6-5-7-19-10)17(4)8-11-15-12(16-18-11)13(2,3)14;/h5-7,9H,8,14H2,1-4H3;1H.
What are the key properties of 2-[5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
2-[5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride has a molecular weight of 316.86 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride is sourced from PubChem (CID 119930333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).