1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone

C22H20N2O3S — CID 110618207

IUPAC1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2ccccc2)n1)N1CCC(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H20N2O3S/c25-21(11-18-13-28-22(23-18)15-4-2-1-3-5-15)24-9-8-17(12-24)16-6-7-19-20(10-16)27-14-26-19/h1-7,10,13,17H,8-9,11-12,14H2
InChIKeyYWXUNGPHZBUZTN-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.10
Rot. Bonds4

About 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone

1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone (PubChem CID 110618207) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
PubChem CID110618207
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2ccccc2)n1)N1CCC(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H20N2O3S/c25-21(11-18-13-28-22(23-18)15-4-2-1-3-5-15)24-9-8-17(12-24)16-6-7-19-20(10-16)27-14-26-19/h1-7,10,13,17H,8-9,11-12,14H2
InChIKeyYWXUNGPHZBUZTN-UHFFFAOYSA-N
XLogP4.10
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone (CID 110618207) is 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone is O=C(Cc1csc(-c2ccccc2)n1)N1CCC(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is YWXUNGPHZBUZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c25-21(11-18-13-28-22(23-18)15-4-2-1-3-5-15)24-9-8-17(12-24)16-6-7-19-20(10-16)27-14-26-19/h1-7,10,13,17H,8-9,11-12,14H2.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone?
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 392.48 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 110618207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).