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

C13H17N3OS — CID 64666320

IUPACN-methyl-1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethanamine
SMILESCNC(C)c1cccc(SCc2noc(C)n2)c1
InChIInChI=1S/C13H17N3OS/c1-9(14-3)11-5-4-6-12(7-11)18-8-13-15-10(2)17-16-13/h4-7,9,14H,8H2,1-3H3
InChIKeyNIFHTBGBAXQJOC-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.95
Rot. Bonds5

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

N-methyl-1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethanamine (PubChem CID 64666320) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is N-methyl-1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethanamine.

Molecular Properties

Compound NameN-methyl-1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethanamine
PubChem CID64666320
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC NameN-methyl-1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethanamine
SMILESCNC(C)c1cccc(SCc2noc(C)n2)c1
InChIInChI=1S/C13H17N3OS/c1-9(14-3)11-5-4-6-12(7-11)18-8-13-15-10(2)17-16-13/h4-7,9,14H,8H2,1-3H3
InChIKeyNIFHTBGBAXQJOC-UHFFFAOYSA-N
XLogP2.95
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethanamine?
The IUPAC name of N-methyl-1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethanamine (CID 64666320) is N-methyl-1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethanamine.
What is the SMILES notation for N-methyl-1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethanamine?
The canonical SMILES for N-methyl-1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethanamine is CNC(C)c1cccc(SCc2noc(C)n2)c1.
What is the InChIKey of N-methyl-1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethanamine?
The InChIKey is NIFHTBGBAXQJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-9(14-3)11-5-4-6-12(7-11)18-8-13-15-10(2)17-16-13/h4-7,9,14H,8H2,1-3H3.
What are the key properties of N-methyl-1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethanamine?
N-methyl-1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethanamine has a molecular weight of 263.37 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethanamine is sourced from PubChem (CID 64666320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).