6-(methoxymethyl)-N-[(6-methoxy-3-pyridinyl)sulfanyl]-5-methyl-1,2-benzoxazol-3-amine

C16H17N3O3S — CID 146288984

IUPAC6-(methoxymethyl)-N-[(6-methoxy-3-pyridinyl)sulfanyl]-5-methyl-1,2-benzoxazol-3-amine
SMILESCOCc1cc2onc(NSc3ccc(OC)nc3)c2cc1C
InChIInChI=1S/C16H17N3O3S/c1-10-6-13-14(7-11(10)9-20-2)22-18-16(13)19-23-12-4-5-15(21-3)17-8-12/h4-8H,9H2,1-3H3,(H,18,19)
InChIKeyOWEAWFKNWCJUMZ-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.81
Rot. Bonds6

About 6-(methoxymethyl)-N-[(6-methoxy-3-pyridinyl)sulfanyl]-5-methyl-1,2-benzoxazol-3-amine

6-(methoxymethyl)-N-[(6-methoxy-3-pyridinyl)sulfanyl]-5-methyl-1,2-benzoxazol-3-amine (PubChem CID 146288984) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 6-(methoxymethyl)-N-[(6-methoxy-3-pyridinyl)sulfanyl]-5-methyl-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-(methoxymethyl)-N-[(6-methoxy-3-pyridinyl)sulfanyl]-5-methyl-1,2-benzoxazol-3-amine
PubChem CID146288984
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name6-(methoxymethyl)-N-[(6-methoxy-3-pyridinyl)sulfanyl]-5-methyl-1,2-benzoxazol-3-amine
SMILESCOCc1cc2onc(NSc3ccc(OC)nc3)c2cc1C
InChIInChI=1S/C16H17N3O3S/c1-10-6-13-14(7-11(10)9-20-2)22-18-16(13)19-23-12-4-5-15(21-3)17-8-12/h4-8H,9H2,1-3H3,(H,18,19)
InChIKeyOWEAWFKNWCJUMZ-UHFFFAOYSA-N
XLogP3.81
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-N-[(6-methoxy-3-pyridinyl)sulfanyl]-5-methyl-1,2-benzoxazol-3-amine?
The IUPAC name of 6-(methoxymethyl)-N-[(6-methoxy-3-pyridinyl)sulfanyl]-5-methyl-1,2-benzoxazol-3-amine (CID 146288984) is 6-(methoxymethyl)-N-[(6-methoxy-3-pyridinyl)sulfanyl]-5-methyl-1,2-benzoxazol-3-amine.
What is the SMILES notation for 6-(methoxymethyl)-N-[(6-methoxy-3-pyridinyl)sulfanyl]-5-methyl-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-(methoxymethyl)-N-[(6-methoxy-3-pyridinyl)sulfanyl]-5-methyl-1,2-benzoxazol-3-amine is COCc1cc2onc(NSc3ccc(OC)nc3)c2cc1C.
What is the InChIKey of 6-(methoxymethyl)-N-[(6-methoxy-3-pyridinyl)sulfanyl]-5-methyl-1,2-benzoxazol-3-amine?
The InChIKey is OWEAWFKNWCJUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-10-6-13-14(7-11(10)9-20-2)22-18-16(13)19-23-12-4-5-15(21-3)17-8-12/h4-8H,9H2,1-3H3,(H,18,19).
What are the key properties of 6-(methoxymethyl)-N-[(6-methoxy-3-pyridinyl)sulfanyl]-5-methyl-1,2-benzoxazol-3-amine?
6-(methoxymethyl)-N-[(6-methoxy-3-pyridinyl)sulfanyl]-5-methyl-1,2-benzoxazol-3-amine has a molecular weight of 331.40 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-N-[(6-methoxy-3-pyridinyl)sulfanyl]-5-methyl-1,2-benzoxazol-3-amine is sourced from PubChem (CID 146288984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).