2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-1,3-benzoxazol-6-amine

C13H14N4OS — CID 114531096

IUPAC2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-1,3-benzoxazol-6-amine
SMILESCn1ccnc1CCSc1nc2ccc(N)cc2o1
InChIInChI=1S/C13H14N4OS/c1-17-6-5-15-12(17)4-7-19-13-16-10-3-2-9(14)8-11(10)18-13/h2-3,5-6,8H,4,7,14H2,1H3
InChIKeyRUOQYBHRDCCQCN-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.48
Rot. Bonds4

About 2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-1,3-benzoxazol-6-amine

2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-1,3-benzoxazol-6-amine (PubChem CID 114531096) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-1,3-benzoxazol-6-amine
PubChem CID114531096
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-1,3-benzoxazol-6-amine
SMILESCn1ccnc1CCSc1nc2ccc(N)cc2o1
InChIInChI=1S/C13H14N4OS/c1-17-6-5-15-12(17)4-7-19-13-16-10-3-2-9(14)8-11(10)18-13/h2-3,5-6,8H,4,7,14H2,1H3
InChIKeyRUOQYBHRDCCQCN-UHFFFAOYSA-N
XLogP2.48
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-1,3-benzoxazol-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]-1,3-benzoxazol-6-amine
CID 103013697
2-(3-ethylsulfonylpropylsulfanyl)-1,3-benzoxazol-6-amine
CID 65095728
4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]butanenitrile
CID 61358286
1-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]propan-2-ol
CID 65279309
2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazol-6-amine
CID 61357703
2-prop-2-enylsulfanyl-1,3-benzoxazol-6-amine
CID 130507814
2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-6-amine
CID 107747829
2-(1-methylimidazol-2-yl)ethyl 5-amino-1-benzofuran-2-carboxylate
CID 114531043
2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 61359047
5-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 114528160
2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazol-5-amine
CID 61492948
1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazol-5-amine
CID 55080035

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-1,3-benzoxazol-6-amine (CID 114531096) is 2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-1,3-benzoxazol-6-amine is Cn1ccnc1CCSc1nc2ccc(N)cc2o1.
What is the InChIKey of 2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-1,3-benzoxazol-6-amine?
The InChIKey is RUOQYBHRDCCQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-17-6-5-15-12(17)4-7-19-13-16-10-3-2-9(14)8-11(10)18-13/h2-3,5-6,8H,4,7,14H2,1H3.
What are the key properties of 2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-1,3-benzoxazol-6-amine?
2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-1,3-benzoxazol-6-amine has a molecular weight of 274.35 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 114531096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).