1-[5-(3-chloro-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine

C13H19ClN4OS — CID 103405257

IUPAC1-[5-(3-chloro-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CC(N)c1noc(-c2scc(C)c2Cl)n1
InChIInChI=1S/C13H19ClN4OS/c1-4-18(5-2)6-9(15)12-16-13(19-17-12)11-10(14)8(3)7-20-11/h7,9H,4-6,15H2,1-3H3
InChIKeyIXQRHINFODUDGU-UHFFFAOYSA-N
MW314.84 g/mol
LogP3.10
Rot. Bonds6

About 1-[5-(3-chloro-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine

1-[5-(3-chloro-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine (PubChem CID 103405257) has the molecular formula C13H19ClN4OS and a molecular weight of 314.84 g/mol. Its IUPAC name is 1-[5-(3-chloro-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound Name1-[5-(3-chloro-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine
PubChem CID103405257
Molecular FormulaC13H19ClN4OS
Molecular Weight314.84 g/mol
Exact Mass314.10
IUPAC Name1-[5-(3-chloro-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CC(N)c1noc(-c2scc(C)c2Cl)n1
InChIInChI=1S/C13H19ClN4OS/c1-4-18(5-2)6-9(15)12-16-13(19-17-12)11-10(14)8(3)7-20-11/h7,9H,4-6,15H2,1-3H3
InChIKeyIXQRHINFODUDGU-UHFFFAOYSA-N
XLogP3.10
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(3-chloro-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 103405255
1-[5-(5-chloro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine
CID 104635460
N',N'-diethyl-1-[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
CID 104635635
1-[5-(2,3-dichlorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine
CID 104635553
1-[5-(2,5-dichlorothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine
CID 107965441
1-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine
CID 104635622
1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine
CID 104635578
N',N'-diethyl-1-(5-pyridazin-4-yl-1,2,4-oxadiazol-3-yl)ethane-1,2-diamine
CID 104672221
N',N'-diethyl-1-[5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
CID 104635568
1-[5-(2,5-dimethylfuran-3-yl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine
CID 104635621
1-[5-(2,6-dimethyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine
CID 104635449
N',N'-diethyl-1-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
CID 104635435

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chloro-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of 1-[5-(3-chloro-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine (CID 103405257) is 1-[5-(3-chloro-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for 1-[5-(3-chloro-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for 1-[5-(3-chloro-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CC(N)c1noc(-c2scc(C)c2Cl)n1.
What is the InChIKey of 1-[5-(3-chloro-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is IXQRHINFODUDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4OS/c1-4-18(5-2)6-9(15)12-16-13(19-17-12)11-10(14)8(3)7-20-11/h7,9H,4-6,15H2,1-3H3.
What are the key properties of 1-[5-(3-chloro-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine?
1-[5-(3-chloro-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 314.84 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chloro-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 103405257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).