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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660365
3-(chloromethyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 56686896
N-[[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 66037079
N-[[5-(3-phenylpropyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 62342168
N-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 65143603
N,3-dimethyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65143180
(2S)-4-methyl-2-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine
CID 104916136
N-ethyl-1-[3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]ethanamine
CID 64665074
N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 62341796
N-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 79276959
N-[[5-(propan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 112603783
3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropan-1-amine
CID 66072592

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).