2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3-benzoxazol-5-amine

C14H20N2O4S — CID 104565784

IUPAC2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3-benzoxazol-5-amine
SMILESCOCCOCCOCCSc1nc2cc(N)ccc2o1
InChIInChI=1S/C14H20N2O4S/c1-17-4-5-18-6-7-19-8-9-21-14-16-12-10-11(15)2-3-13(12)20-14/h2-3,10H,4-9,15H2,1H3
InChIKeyIWCDFBDXJKRDPN-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.18
Rot. Bonds10

About 2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3-benzoxazol-5-amine

2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3-benzoxazol-5-amine (PubChem CID 104565784) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3-benzoxazol-5-amine
PubChem CID104565784
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3-benzoxazol-5-amine
SMILESCOCCOCCOCCSc1nc2cc(N)ccc2o1
InChIInChI=1S/C14H20N2O4S/c1-17-4-5-18-6-7-19-8-9-21-14-16-12-10-11(15)2-3-13(12)20-14/h2-3,10H,4-9,15H2,1H3
InChIKeyIWCDFBDXJKRDPN-UHFFFAOYSA-N
XLogP2.18
TPSA79.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3-benzoxazol-5-amine
CID 65444792
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-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 61359438
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-methylacetamide
CID 61359830
2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
CID 61485475
2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazol-5-amine
CID 61492948
1-[2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]ethyl]imidazolidin-2-one
CID 61359248
2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 105374675
2-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 62127876
2-[(2,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 62197389
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 103049426

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3-benzoxazol-5-amine (CID 104565784) is 2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3-benzoxazol-5-amine is COCCOCCOCCSc1nc2cc(N)ccc2o1.
What is the InChIKey of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3-benzoxazol-5-amine?
The InChIKey is IWCDFBDXJKRDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-17-4-5-18-6-7-19-8-9-21-14-16-12-10-11(15)2-3-13(12)20-14/h2-3,10H,4-9,15H2,1H3.
What are the key properties of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3-benzoxazol-5-amine?
2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3-benzoxazol-5-amine has a molecular weight of 312.39 g/mol, XLogP of 2.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 104565784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).