3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline

C15H21N3OS — CID 65133341

IUPAC3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
SMILESCc1cc(N)cc(-c2nc(CSC(C)(C)C)no2)c1C
InChIInChI=1S/C15H21N3OS/c1-9-6-11(16)7-12(10(9)2)14-17-13(18-19-14)8-20-15(3,4)5/h6-7H,8,16H2,1-5H3
InChIKeyAPFDLPVSXRNPGW-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.97
Rot. Bonds3

About 3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline

3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline (PubChem CID 65133341) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline.

Molecular Properties

Compound Name3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
PubChem CID65133341
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
SMILESCc1cc(N)cc(-c2nc(CSC(C)(C)C)no2)c1C
InChIInChI=1S/C15H21N3OS/c1-9-6-11(16)7-12(10(9)2)14-17-13(18-19-14)8-20-15(3,4)5/h6-7H,8,16H2,1-5H3
InChIKeyAPFDLPVSXRNPGW-UHFFFAOYSA-N
XLogP3.97
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
CID 63891693
3,4-dimethyl-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63019469
4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795460
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 65133911
3,4-dimethyl-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63021557
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline
CID 63019293
3,4-dimethyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
CID 63021546
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-chloroaniline
CID 65133912
4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrazol-5-amine
CID 65133960
4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904121
3-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
CID 116740359
3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-amine
CID 65133735

Frequently Asked Questions

What is the IUPAC name of 3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline?
The IUPAC name of 3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline (CID 65133341) is 3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline.
What is the SMILES notation for 3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline?
The canonical SMILES for 3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline is Cc1cc(N)cc(-c2nc(CSC(C)(C)C)no2)c1C.
What is the InChIKey of 3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline?
The InChIKey is APFDLPVSXRNPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-9-6-11(16)7-12(10(9)2)14-17-13(18-19-14)8-20-15(3,4)5/h6-7H,8,16H2,1-5H3.
What are the key properties of 3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline?
3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline has a molecular weight of 291.42 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline is sourced from PubChem (CID 65133341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).