2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline

C15H21N3O2S — CID 79512737

IUPAC2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline
SMILESCCOc1ccc(N)c(SCc2nc(C(C)(C)C)no2)c1
InChIInChI=1S/C15H21N3O2S/c1-5-19-10-6-7-11(16)12(8-10)21-9-13-17-14(18-20-13)15(2,3)4/h6-8H,5,9,16H2,1-4H3
InChIKeyOXLRKULEOWVREJ-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.64
Rot. Bonds5

About 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline

2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline (PubChem CID 79512737) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline.

Molecular Properties

Compound Name2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline
PubChem CID79512737
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline
SMILESCCOc1ccc(N)c(SCc2nc(C(C)(C)C)no2)c1
InChIInChI=1S/C15H21N3O2S/c1-5-19-10-6-7-11(16)12(8-10)21-9-13-17-14(18-20-13)15(2,3)4/h6-8H,5,9,16H2,1-4H3
InChIKeyOXLRKULEOWVREJ-UHFFFAOYSA-N
XLogP3.64
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline
CID 79527308
3-tert-butyl-5-[(4-methoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 134003527
2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine
CID 39048977
4-ethoxy-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]aniline
CID 79527451
4-ethoxy-2-[(6-methyl-2-pyridinyl)methylsulfanyl]aniline
CID 79518909
4-ethoxy-2-(trifluoromethylsulfanyl)aniline
CID 79526639
2-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethoxyaniline
CID 79526573
2-(2-cyclopropylethylsulfanyl)-4-ethoxyaniline
CID 79527674
4-ethoxy-2-[(2-methoxyphenyl)methylsulfanyl]aniline
CID 79518905
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 134003451
2-[(5-bromothiophen-3-yl)methylsulfanyl]-4-ethoxyaniline
CID 79526574
4-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79528473

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline?
The IUPAC name of 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline (CID 79512737) is 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline.
What is the SMILES notation for 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline?
The canonical SMILES for 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline is CCOc1ccc(N)c(SCc2nc(C(C)(C)C)no2)c1.
What is the InChIKey of 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline?
The InChIKey is OXLRKULEOWVREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-5-19-10-6-7-11(16)12(8-10)21-9-13-17-14(18-20-13)15(2,3)4/h6-8H,5,9,16H2,1-4H3.
What are the key properties of 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline?
2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline has a molecular weight of 307.42 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline is sourced from PubChem (CID 79512737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).