1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine

C17H19N3OS — CID 119139047

IUPAC1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccc(CNC(C)c2nc(Cc3ccccc3)no2)s1
InChIInChI=1S/C17H19N3OS/c1-12-8-9-15(22-12)11-18-13(2)17-19-16(20-21-17)10-14-6-4-3-5-7-14/h3-9,13,18H,10-11H2,1-2H3
InChIKeyPBDLDCLZAKPGDX-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.88
Rot. Bonds6

About 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine

1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 119139047) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
PubChem CID119139047
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccc(CNC(C)c2nc(Cc3ccccc3)no2)s1
InChIInChI=1S/C17H19N3OS/c1-12-8-9-15(22-12)11-18-13(2)17-19-16(20-21-17)10-14-6-4-3-5-7-14/h3-9,13,18H,10-11H2,1-2H3
InChIKeyPBDLDCLZAKPGDX-UHFFFAOYSA-N
XLogP3.88
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(thiadiazol-4-ylmethyl)ethanamine
CID 99834031
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine
CID 119139052
N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]propan-2-amine
CID 119138999
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 119138100
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]ethanamine
CID 119139022
N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-phenylbutan-1-amine
CID 119139089
N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-bromoprop-2-en-1-amine
CID 122141386
N-[2-[[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]acetamide
CID 119139107
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 119139027
N-benzyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 130841233
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 119139053
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-ethylbutan-2-amine
CID 63347609

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine (CID 119139047) is 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine is Cc1ccc(CNC(C)c2nc(Cc3ccccc3)no2)s1.
What is the InChIKey of 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is PBDLDCLZAKPGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-12-8-9-15(22-12)11-18-13(2)17-19-16(20-21-17)10-14-6-4-3-5-7-14/h3-9,13,18H,10-11H2,1-2H3.
What are the key properties of 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 313.43 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 119139047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).