2-(3-methylthiomorpholin-4-yl)-1,3-benzoxazol-6-amine

C12H15N3OS — CID 79893164

IUPAC2-(3-methylthiomorpholin-4-yl)-1,3-benzoxazol-6-amine
SMILESCC1CSCCN1c1nc2ccc(N)cc2o1
InChIInChI=1S/C12H15N3OS/c1-8-7-17-5-4-15(8)12-14-10-3-2-9(13)6-11(10)16-12/h2-3,6,8H,4-5,7,13H2,1H3
InChIKeyCYVYGDZMPYBDHG-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.35
Rot. Bonds1

About 2-(3-methylthiomorpholin-4-yl)-1,3-benzoxazol-6-amine

2-(3-methylthiomorpholin-4-yl)-1,3-benzoxazol-6-amine (PubChem CID 79893164) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-(3-methylthiomorpholin-4-yl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(3-methylthiomorpholin-4-yl)-1,3-benzoxazol-6-amine
PubChem CID79893164
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name2-(3-methylthiomorpholin-4-yl)-1,3-benzoxazol-6-amine
SMILESCC1CSCCN1c1nc2ccc(N)cc2o1
InChIInChI=1S/C12H15N3OS/c1-8-7-17-5-4-15(8)12-14-10-3-2-9(13)6-11(10)16-12/h2-3,6,8H,4-5,7,13H2,1H3
InChIKeyCYVYGDZMPYBDHG-UHFFFAOYSA-N
XLogP2.35
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-methylthiomorpholin-4-yl)-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

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylthiomorpholin-4-yl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(3-methylthiomorpholin-4-yl)-1,3-benzoxazol-6-amine (CID 79893164) is 2-(3-methylthiomorpholin-4-yl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(3-methylthiomorpholin-4-yl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(3-methylthiomorpholin-4-yl)-1,3-benzoxazol-6-amine is CC1CSCCN1c1nc2ccc(N)cc2o1.
What is the InChIKey of 2-(3-methylthiomorpholin-4-yl)-1,3-benzoxazol-6-amine?
The InChIKey is CYVYGDZMPYBDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-8-7-17-5-4-15(8)12-14-10-3-2-9(13)6-11(10)16-12/h2-3,6,8H,4-5,7,13H2,1H3.
What are the key properties of 2-(3-methylthiomorpholin-4-yl)-1,3-benzoxazol-6-amine?
2-(3-methylthiomorpholin-4-yl)-1,3-benzoxazol-6-amine has a molecular weight of 249.34 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylthiomorpholin-4-yl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 79893164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).