1-[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine

C14H26N4OS — CID 120901794

IUPAC1-[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine
SMILESCCSC(C)c1noc(CN(C)CC2(C)CCNC2)n1
InChIInChI=1S/C14H26N4OS/c1-5-20-11(2)13-16-12(19-17-13)8-18(4)10-14(3)6-7-15-9-14/h11,15H,5-10H2,1-4H3
InChIKeyZZFDEVKPRCWROU-UHFFFAOYSA-N
MW298.46 g/mol
LogP2.32
Rot. Bonds7

About 1-[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine

1-[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine (PubChem CID 120901794) has the molecular formula C14H26N4OS and a molecular weight of 298.46 g/mol. Its IUPAC name is 1-[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine
PubChem CID120901794
Molecular FormulaC14H26N4OS
Molecular Weight298.46 g/mol
Exact Mass298.18
IUPAC Name1-[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine
SMILESCCSC(C)c1noc(CN(C)CC2(C)CCNC2)n1
InChIInChI=1S/C14H26N4OS/c1-5-20-11(2)13-16-12(19-17-13)8-18(4)10-14(3)6-7-15-9-14/h11,15H,5-10H2,1-4H3
InChIKeyZZFDEVKPRCWROU-UHFFFAOYSA-N
XLogP2.32
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine?
The IUPAC name of 1-[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine (CID 120901794) is 1-[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine.
What is the SMILES notation for 1-[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine?
The canonical SMILES for 1-[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine is CCSC(C)c1noc(CN(C)CC2(C)CCNC2)n1.
What is the InChIKey of 1-[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine?
The InChIKey is ZZFDEVKPRCWROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4OS/c1-5-20-11(2)13-16-12(19-17-13)8-18(4)10-14(3)6-7-15-9-14/h11,15H,5-10H2,1-4H3.
What are the key properties of 1-[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine?
1-[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine has a molecular weight of 298.46 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine is sourced from PubChem (CID 120901794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).