2-(1,3-benzodioxol-5-yl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone

C16H16N2O4S — CID 121150602

IUPAC2-(1,3-benzodioxol-5-yl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCC(Oc2nccs2)C1
InChIInChI=1S/C16H16N2O4S/c19-15(8-11-1-2-13-14(7-11)21-10-20-13)18-5-3-12(9-18)22-16-17-4-6-23-16/h1-2,4,6-7,12H,3,5,8-10H2
InChIKeyQKBSNXVXLKWHDG-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.09
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone (PubChem CID 121150602) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
PubChem CID121150602
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCC(Oc2nccs2)C1
InChIInChI=1S/C16H16N2O4S/c19-15(8-11-1-2-13-14(7-11)21-10-20-13)18-5-3-12(9-18)22-16-17-4-6-23-16/h1-2,4,6-7,12H,3,5,8-10H2
InChIKeyQKBSNXVXLKWHDG-UHFFFAOYSA-N
XLogP2.09
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-propan-2-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
CID 121150397
2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]ethanone
CID 100654984
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
2-(4-methylphenoxy)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
CID 121150572
2-(1,3-benzodioxol-5-yl)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]ethanone
CID 122261467
2-pyrimidin-2-ylsulfanyl-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
CID 121150581
3-(benzenesulfonyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one
CID 121150388
3-(2-bromophenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one
CID 121150437
3-(4-propoxyphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one
CID 121150439
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722
2-(3-methoxyphenyl)-1-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]ethanone
CID 90627458
phenyl-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]methanone
CID 121150299

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone (CID 121150602) is 2-(1,3-benzodioxol-5-yl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone is O=C(Cc1ccc2c(c1)OCO2)N1CCC(Oc2nccs2)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone?
The InChIKey is QKBSNXVXLKWHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c19-15(8-11-1-2-13-14(7-11)21-10-20-13)18-5-3-12(9-18)22-16-17-4-6-23-16/h1-2,4,6-7,12H,3,5,8-10H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone has a molecular weight of 332.38 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 121150602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).