6-(methoxymethyl)-5-methyl-N-pyridin-3-ylsulfanyl-1,2-benzoxazol-3-amine

C15H15N3O2S — CID 146289014

IUPAC6-(methoxymethyl)-5-methyl-N-pyridin-3-ylsulfanyl-1,2-benzoxazol-3-amine
SMILESCOCc1cc2onc(NSc3cccnc3)c2cc1C
InChIInChI=1S/C15H15N3O2S/c1-10-6-13-14(7-11(10)9-19-2)20-17-15(13)18-21-12-4-3-5-16-8-12/h3-8H,9H2,1-2H3,(H,17,18)
InChIKeyFKBCHIFYQNOUFA-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.80
Rot. Bonds5

About 6-(methoxymethyl)-5-methyl-N-pyridin-3-ylsulfanyl-1,2-benzoxazol-3-amine

6-(methoxymethyl)-5-methyl-N-pyridin-3-ylsulfanyl-1,2-benzoxazol-3-amine (PubChem CID 146289014) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 6-(methoxymethyl)-5-methyl-N-pyridin-3-ylsulfanyl-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-(methoxymethyl)-5-methyl-N-pyridin-3-ylsulfanyl-1,2-benzoxazol-3-amine
PubChem CID146289014
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name6-(methoxymethyl)-5-methyl-N-pyridin-3-ylsulfanyl-1,2-benzoxazol-3-amine
SMILESCOCc1cc2onc(NSc3cccnc3)c2cc1C
InChIInChI=1S/C15H15N3O2S/c1-10-6-13-14(7-11(10)9-19-2)20-17-15(13)18-21-12-4-3-5-16-8-12/h3-8H,9H2,1-2H3,(H,17,18)
InChIKeyFKBCHIFYQNOUFA-UHFFFAOYSA-N
XLogP3.80
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(methoxymethyl)-5-methyl-N-pyridin-3-ylsulfanyl-1,2-benzoxazol-3-amine?
The IUPAC name of 6-(methoxymethyl)-5-methyl-N-pyridin-3-ylsulfanyl-1,2-benzoxazol-3-amine (CID 146289014) is 6-(methoxymethyl)-5-methyl-N-pyridin-3-ylsulfanyl-1,2-benzoxazol-3-amine.
What is the SMILES notation for 6-(methoxymethyl)-5-methyl-N-pyridin-3-ylsulfanyl-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-(methoxymethyl)-5-methyl-N-pyridin-3-ylsulfanyl-1,2-benzoxazol-3-amine is COCc1cc2onc(NSc3cccnc3)c2cc1C.
What is the InChIKey of 6-(methoxymethyl)-5-methyl-N-pyridin-3-ylsulfanyl-1,2-benzoxazol-3-amine?
The InChIKey is FKBCHIFYQNOUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-10-6-13-14(7-11(10)9-19-2)20-17-15(13)18-21-12-4-3-5-16-8-12/h3-8H,9H2,1-2H3,(H,17,18).
What are the key properties of 6-(methoxymethyl)-5-methyl-N-pyridin-3-ylsulfanyl-1,2-benzoxazol-3-amine?
6-(methoxymethyl)-5-methyl-N-pyridin-3-ylsulfanyl-1,2-benzoxazol-3-amine has a molecular weight of 301.37 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-5-methyl-N-pyridin-3-ylsulfanyl-1,2-benzoxazol-3-amine is sourced from PubChem (CID 146289014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).