N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline

C12H15N3OS — CID 65130461

IUPACN-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCCSCc1noc(CNc2ccccc2)n1
InChIInChI=1S/C12H15N3OS/c1-2-17-9-11-14-12(16-15-11)8-13-10-6-4-3-5-7-10/h3-7,13H,2,8-9H2,1H3
InChIKeyBYQYJNIDPNLYAW-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.93
Rot. Bonds6

About N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline

N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 65130461) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID65130461
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC NameN-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCCSCc1noc(CNc2ccccc2)n1
InChIInChI=1S/C12H15N3OS/c1-2-17-9-11-14-12(16-15-11)8-13-10-6-4-3-5-7-10/h3-7,13H,2,8-9H2,1H3
InChIKeyBYQYJNIDPNLYAW-UHFFFAOYSA-N
XLogP2.93
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline 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

N-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 61385000
N-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 113291071
N-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 79955022
2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-1-phenylethanamine
CID 65130327
3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid
CID 65131137
N-[2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylaniline
CID 65130527
N-[[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-chloroaniline
CID 65137156
[2-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
CID 81318061
N-[2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethyl]propan-1-amine
CID 65130030
[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanol
CID 65129843
N-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 103145890
N-[3-(3-propyl-1,2,4-oxadiazol-5-yl)propyl]aniline
CID 60838055

Frequently Asked Questions

What is the IUPAC name of N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 65130461) is N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is CCSCc1noc(CNc2ccccc2)n1.
What is the InChIKey of N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is BYQYJNIDPNLYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-2-17-9-11-14-12(16-15-11)8-13-10-6-4-3-5-7-10/h3-7,13H,2,8-9H2,1H3.
What are the key properties of N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 249.34 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 65130461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).