2-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3-benzoxazol-5-amine

C16H16N2O2S — CID 65444792

IUPAC2-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3-benzoxazol-5-amine
SMILESCOc1ccc(CCSc2nc3cc(N)ccc3o2)cc1
InChIInChI=1S/C16H16N2O2S/c1-19-13-5-2-11(3-6-13)8-9-21-16-18-14-10-12(17)4-7-15(14)20-16/h2-7,10H,8-9,17H2,1H3
InChIKeyGHVNGMCVYSGMMX-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.75
Rot. Bonds5

About 2-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3-benzoxazol-5-amine

2-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3-benzoxazol-5-amine (PubChem CID 65444792) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3-benzoxazol-5-amine
PubChem CID65444792
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3-benzoxazol-5-amine
SMILESCOc1ccc(CCSc2nc3cc(N)ccc3o2)cc1
InChIInChI=1S/C16H16N2O2S/c1-19-13-5-2-11(3-6-13)8-9-21-16-18-14-10-12(17)4-7-15(14)20-16/h2-7,10H,8-9,17H2,1H3
InChIKeyGHVNGMCVYSGMMX-UHFFFAOYSA-N
XLogP3.75
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.75
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-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3-benzoxazol-5-amine
CID 104565784
3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methylaniline
CID 79140599
2-[(4-methoxyphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 61368276
3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfanyl]aniline
CID 65444980
3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methylpropan-1-ol
CID 79890299
2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 62549155
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-5-amine
CID 155516154
2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]-1,3-benzoxazol-6-amine
CID 103013697
2-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 62127876
2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazol-5-amine
CID 61492948
4-[2-(6-methoxy-1,3-benzoxazol-2-yl)ethyl]aniline
CID 102696265
1-[2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]ethyl]imidazolidin-2-one
CID 61359248

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3-benzoxazol-5-amine (CID 65444792) is 2-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3-benzoxazol-5-amine is COc1ccc(CCSc2nc3cc(N)ccc3o2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3-benzoxazol-5-amine?
The InChIKey is GHVNGMCVYSGMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-19-13-5-2-11(3-6-13)8-9-21-16-18-14-10-12(17)4-7-15(14)20-16/h2-7,10H,8-9,17H2,1H3.
What are the key properties of 2-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3-benzoxazol-5-amine?
2-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3-benzoxazol-5-amine has a molecular weight of 300.38 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 65444792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).