2-[(6-methoxy-2-pyridinyl)methylsulfinyl]-1,3-benzoxazol-5-amine

C14H13N3O3S — CID 63984156

IUPAC2-[(6-methoxy-2-pyridinyl)methylsulfinyl]-1,3-benzoxazol-5-amine
SMILESCOc1cccc(CS(=O)c2nc3cc(N)ccc3o2)n1
InChIInChI=1S/C14H13N3O3S/c1-19-13-4-2-3-10(16-13)8-21(18)14-17-11-7-9(15)5-6-12(11)20-14/h2-7H,8,15H2,1H3
InChIKeyWZHLYWGVNSEEGK-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.12
Rot. Bonds4

About 2-[(6-methoxy-2-pyridinyl)methylsulfinyl]-1,3-benzoxazol-5-amine

2-[(6-methoxy-2-pyridinyl)methylsulfinyl]-1,3-benzoxazol-5-amine (PubChem CID 63984156) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[(6-methoxy-2-pyridinyl)methylsulfinyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(6-methoxy-2-pyridinyl)methylsulfinyl]-1,3-benzoxazol-5-amine
PubChem CID63984156
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name2-[(6-methoxy-2-pyridinyl)methylsulfinyl]-1,3-benzoxazol-5-amine
SMILESCOc1cccc(CS(=O)c2nc3cc(N)ccc3o2)n1
InChIInChI=1S/C14H13N3O3S/c1-19-13-4-2-3-10(16-13)8-21(18)14-17-11-7-9(15)5-6-12(11)20-14/h2-7H,8,15H2,1H3
InChIKeyWZHLYWGVNSEEGK-UHFFFAOYSA-N
XLogP2.12
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-2-pyridinyl)methylsulfinyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(6-methoxy-2-pyridinyl)methylsulfinyl]-1,3-benzoxazol-5-amine (CID 63984156) is 2-[(6-methoxy-2-pyridinyl)methylsulfinyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(6-methoxy-2-pyridinyl)methylsulfinyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(6-methoxy-2-pyridinyl)methylsulfinyl]-1,3-benzoxazol-5-amine is COc1cccc(CS(=O)c2nc3cc(N)ccc3o2)n1.
What is the InChIKey of 2-[(6-methoxy-2-pyridinyl)methylsulfinyl]-1,3-benzoxazol-5-amine?
The InChIKey is WZHLYWGVNSEEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-19-13-4-2-3-10(16-13)8-21(18)14-17-11-7-9(15)5-6-12(11)20-14/h2-7H,8,15H2,1H3.
What are the key properties of 2-[(6-methoxy-2-pyridinyl)methylsulfinyl]-1,3-benzoxazol-5-amine?
2-[(6-methoxy-2-pyridinyl)methylsulfinyl]-1,3-benzoxazol-5-amine has a molecular weight of 303.34 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-2-pyridinyl)methylsulfinyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 63984156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).