N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide

C23H28N2O4S — CID 126465587

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
SMILESCC(c1ccc2c(c1)OCCO2)N(C)C(=O)CCC1(Cc2cccs2)CCC(=O)N1
InChIInChI=1S/C23H28N2O4S/c1-16(17-5-6-19-20(14-17)29-12-11-28-19)25(2)22(27)8-10-23(9-7-21(26)24-23)15-18-4-3-13-30-18/h3-6,13-14,16H,7-12,15H2,1-2H3,(H,24,26)
InChIKeyJMEWXUAAXXHWJR-UHFFFAOYSA-N
MW428.55 g/mol
LogP3.71
Rot. Bonds7

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide (PubChem CID 126465587) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
PubChem CID126465587
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
SMILESCC(c1ccc2c(c1)OCCO2)N(C)C(=O)CCC1(Cc2cccs2)CCC(=O)N1
InChIInChI=1S/C23H28N2O4S/c1-16(17-5-6-19-20(14-17)29-12-11-28-19)25(2)22(27)8-10-23(9-7-21(26)24-23)15-18-4-3-13-30-18/h3-6,13-14,16H,7-12,15H2,1-2H3,(H,24,26)
InChIKeyJMEWXUAAXXHWJR-UHFFFAOYSA-N
XLogP3.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide (CID 126465587) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide is CC(c1ccc2c(c1)OCCO2)N(C)C(=O)CCC1(Cc2cccs2)CCC(=O)N1.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide?
The InChIKey is JMEWXUAAXXHWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-16(17-5-6-19-20(14-17)29-12-11-28-19)25(2)22(27)8-10-23(9-7-21(26)24-23)15-18-4-3-13-30-18/h3-6,13-14,16H,7-12,15H2,1-2H3,(H,24,26).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide has a molecular weight of 428.55 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide is sourced from PubChem (CID 126465587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).