[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone

C16H16N2O3S — CID 11220811

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1csc(C2COc3ccccc3O2)n1)N1CCCC1
InChIInChI=1S/C16H16N2O3S/c19-16(18-7-3-4-8-18)11-10-22-15(17-11)14-9-20-12-5-1-2-6-13(12)21-14/h1-2,5-6,10,14H,3-4,7-9H2
InChIKeyMTUTYEOAPXPGBZ-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.89
Rot. Bonds2

About [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone

[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 11220811) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID11220811
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1csc(C2COc3ccccc3O2)n1)N1CCCC1
InChIInChI=1S/C16H16N2O3S/c19-16(18-7-3-4-8-18)11-10-22-15(17-11)14-9-20-12-5-1-2-6-13(12)21-14/h1-2,5-6,10,14H,3-4,7-9H2
InChIKeyMTUTYEOAPXPGBZ-UHFFFAOYSA-N
XLogP2.89
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone (CID 11220811) is [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone is O=C(c1csc(C2COc3ccccc3O2)n1)N1CCCC1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is MTUTYEOAPXPGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c19-16(18-7-3-4-8-18)11-10-22-15(17-11)14-9-20-12-5-1-2-6-13(12)21-14/h1-2,5-6,10,14H,3-4,7-9H2.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone?
[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 316.38 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 11220811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).