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

C14H19N3OS — CID 65133911

IUPAC2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)c(-c2nc(CSC(C)(C)C)no2)c1
InChIInChI=1S/C14H19N3OS/c1-9-5-6-11(15)10(7-9)13-16-12(17-18-13)8-19-14(2,3)4/h5-7H,8,15H2,1-4H3
InChIKeyDSWGGSCQXVSLKZ-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.66
Rot. Bonds3

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

2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline (PubChem CID 65133911) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline.

Molecular Properties

Compound Name2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
PubChem CID65133911
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)c(-c2nc(CSC(C)(C)C)no2)c1
InChIInChI=1S/C14H19N3OS/c1-9-5-6-11(15)10(7-9)13-16-12(17-18-13)8-19-14(2,3)4/h5-7H,8,15H2,1-4H3
InChIKeyDSWGGSCQXVSLKZ-UHFFFAOYSA-N
XLogP3.66
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.66
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

2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-chloroaniline
CID 65133912
4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795460
3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
CID 65133341
4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904121
4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrazol-5-amine
CID 65133960
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 104743005
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol
CID 136789913
2-[2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 65133289
4-methyl-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62553436
2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 43152214
5-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 65133456
3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-amine
CID 65133735

Frequently Asked Questions

What is the IUPAC name of 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The IUPAC name of 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline (CID 65133911) is 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline.
What is the SMILES notation for 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The canonical SMILES for 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline is Cc1ccc(N)c(-c2nc(CSC(C)(C)C)no2)c1.
What is the InChIKey of 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The InChIKey is DSWGGSCQXVSLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-9-5-6-11(15)10(7-9)13-16-12(17-18-13)8-19-14(2,3)4/h5-7H,8,15H2,1-4H3.
What are the key properties of 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline has a molecular weight of 277.39 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline is sourced from PubChem (CID 65133911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).