N-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine

C13H17N3OS — CID 65143603

IUPACN-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
SMILESCNC(C)Cc1nc(CSc2ccccc2)no1
InChIInChI=1S/C13H17N3OS/c1-10(14-2)8-13-15-12(16-17-13)9-18-11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3
InChIKeyQPMLDVCWJYNGBH-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.51
Rot. Bonds6

About N-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine

N-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine (PubChem CID 65143603) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is N-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine.

Molecular Properties

Compound NameN-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
PubChem CID65143603
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC NameN-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
SMILESCNC(C)Cc1nc(CSc2ccccc2)no1
InChIInChI=1S/C13H17N3OS/c1-10(14-2)8-13-15-12(16-17-13)9-18-11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3
InChIKeyQPMLDVCWJYNGBH-UHFFFAOYSA-N
XLogP2.51
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.51
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-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The IUPAC name of N-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine (CID 65143603) is N-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine.
What is the SMILES notation for N-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The canonical SMILES for N-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine is CNC(C)Cc1nc(CSc2ccccc2)no1.
What is the InChIKey of N-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The InChIKey is QPMLDVCWJYNGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-10(14-2)8-13-15-12(16-17-13)9-18-11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3.
What are the key properties of N-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
N-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine has a molecular weight of 263.37 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine is sourced from PubChem (CID 65143603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).