[3-(1,3-benzodioxol-5-ylmethyl)-1,2-oxazol-5-yl]-thiomorpholin-4-ylmethanone

C16H16N2O4S — CID 29254012

IUPAC[3-(1,3-benzodioxol-5-ylmethyl)-1,2-oxazol-5-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cc(Cc2ccc3c(c2)OCO3)no1)N1CCSCC1
InChIInChI=1S/C16H16N2O4S/c19-16(18-3-5-23-6-4-18)15-9-12(17-22-15)7-11-1-2-13-14(8-11)21-10-20-13/h1-2,8-9H,3-7,10H2
InChIKeyZUVWOADULKLANL-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.18
Rot. Bonds3

About [3-(1,3-benzodioxol-5-ylmethyl)-1,2-oxazol-5-yl]-thiomorpholin-4-ylmethanone

[3-(1,3-benzodioxol-5-ylmethyl)-1,2-oxazol-5-yl]-thiomorpholin-4-ylmethanone (PubChem CID 29254012) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-ylmethyl)-1,2-oxazol-5-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-ylmethyl)-1,2-oxazol-5-yl]-thiomorpholin-4-ylmethanone
PubChem CID29254012
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name[3-(1,3-benzodioxol-5-ylmethyl)-1,2-oxazol-5-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cc(Cc2ccc3c(c2)OCO3)no1)N1CCSCC1
InChIInChI=1S/C16H16N2O4S/c19-16(18-3-5-23-6-4-18)15-9-12(17-22-15)7-11-1-2-13-14(8-11)21-10-20-13/h1-2,8-9H,3-7,10H2
InChIKeyZUVWOADULKLANL-UHFFFAOYSA-N
XLogP2.18
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-ylmethyl)-1,2-oxazol-5-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [3-(1,3-benzodioxol-5-ylmethyl)-1,2-oxazol-5-yl]-thiomorpholin-4-ylmethanone (CID 29254012) is [3-(1,3-benzodioxol-5-ylmethyl)-1,2-oxazol-5-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [3-(1,3-benzodioxol-5-ylmethyl)-1,2-oxazol-5-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [3-(1,3-benzodioxol-5-ylmethyl)-1,2-oxazol-5-yl]-thiomorpholin-4-ylmethanone is O=C(c1cc(Cc2ccc3c(c2)OCO3)no1)N1CCSCC1.
What is the InChIKey of [3-(1,3-benzodioxol-5-ylmethyl)-1,2-oxazol-5-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is ZUVWOADULKLANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c19-16(18-3-5-23-6-4-18)15-9-12(17-22-15)7-11-1-2-13-14(8-11)21-10-20-13/h1-2,8-9H,3-7,10H2.
What are the key properties of [3-(1,3-benzodioxol-5-ylmethyl)-1,2-oxazol-5-yl]-thiomorpholin-4-ylmethanone?
[3-(1,3-benzodioxol-5-ylmethyl)-1,2-oxazol-5-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 332.38 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-ylmethyl)-1,2-oxazol-5-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 29254012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).