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

C13H17N3OS — CID 79205518

IUPACN-[[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1noc(CSc2ccccc2)n1
InChIInChI=1S/C13H17N3OS/c1-10(2)14-8-12-15-13(17-16-12)9-18-11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3
InChIKeyIFPNYKNMXPSKSL-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.86
Rot. Bonds6

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

N-[[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine (PubChem CID 79205518) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is N-[[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
PubChem CID79205518
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC NameN-[[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1noc(CSc2ccccc2)n1
InChIInChI=1S/C13H17N3OS/c1-10(2)14-8-12-15-13(17-16-12)9-18-11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3
InChIKeyIFPNYKNMXPSKSL-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine (CID 79205518) is N-[[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine is CC(C)NCc1noc(CSc2ccccc2)n1.
What is the InChIKey of N-[[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
The InChIKey is IFPNYKNMXPSKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-10(2)14-8-12-15-13(17-16-12)9-18-11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3.
What are the key properties of N-[[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
N-[[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine has a molecular weight of 263.37 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 79205518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).