5-(methylaminomethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine

C9H18N4O2S — CID 106964576

IUPAC5-(methylaminomethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine
SMILESCNCc1nnc(NCCC(C)S(C)=O)o1
InChIInChI=1S/C9H18N4O2S/c1-7(16(3)14)4-5-11-9-13-12-8(15-9)6-10-2/h7,10H,4-6H2,1-3H3,(H,11,13)
InChIKeyPVPGFGPPLCHBIU-UHFFFAOYSA-N
MW246.34 g/mol
LogP0.36
Rot. Bonds7

About 5-(methylaminomethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine

5-(methylaminomethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106964576) has the molecular formula C9H18N4O2S and a molecular weight of 246.34 g/mol. Its IUPAC name is 5-(methylaminomethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(methylaminomethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine
PubChem CID106964576
Molecular FormulaC9H18N4O2S
Molecular Weight246.34 g/mol
Exact Mass246.12
IUPAC Name5-(methylaminomethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine
SMILESCNCc1nnc(NCCC(C)S(C)=O)o1
InChIInChI=1S/C9H18N4O2S/c1-7(16(3)14)4-5-11-9-13-12-8(15-9)6-10-2/h7,10H,4-6H2,1-3H3,(H,11,13)
InChIKeyPVPGFGPPLCHBIU-UHFFFAOYSA-N
XLogP0.36
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(methylaminomethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(methylaminomethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine (CID 106964576) is 5-(methylaminomethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(methylaminomethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(methylaminomethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine is CNCc1nnc(NCCC(C)S(C)=O)o1.
What is the InChIKey of 5-(methylaminomethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is PVPGFGPPLCHBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2S/c1-7(16(3)14)4-5-11-9-13-12-8(15-9)6-10-2/h7,10H,4-6H2,1-3H3,(H,11,13).
What are the key properties of 5-(methylaminomethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine?
5-(methylaminomethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 246.34 g/mol, XLogP of 0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylaminomethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106964576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).