2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide

C25H26N2O3S — CID 98600763

IUPAC2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
SMILESO=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)N[C@H](c1ccccc1)c1cccs1
InChIInChI=1S/C25H26N2O3S/c28-24(26-25(23-9-5-15-31-23)18-6-2-1-3-7-18)17-27-12-4-8-20(27)19-10-11-21-22(16-19)30-14-13-29-21/h1-3,5-7,9-11,15-16,20,25H,4,8,12-14,17H2,(H,26,28)/t20-,25+/m0/s1
InChIKeyBZGCKIVKAUHLJM-NBGIEHNGSA-N
MW434.56 g/mol
LogP4.56
Rot. Bonds6

About 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide

2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide (PubChem CID 98600763) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
PubChem CID98600763
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
SMILESO=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)N[C@H](c1ccccc1)c1cccs1
InChIInChI=1S/C25H26N2O3S/c28-24(26-25(23-9-5-15-31-23)18-6-2-1-3-7-18)17-27-12-4-8-20(27)19-10-11-21-22(16-19)30-14-13-29-21/h1-3,5-7,9-11,15-16,20,25H,4,8,12-14,17H2,(H,26,28)/t20-,25+/m0/s1
InChIKeyBZGCKIVKAUHLJM-NBGIEHNGSA-N
XLogP4.56
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1R)-2-methyl-1-phenylpropyl]acetamide
CID 124819767
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9434707
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 26515050
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 51199623
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 124732454
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 124728540
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 124741942
N-[1-(1-benzofuran-2-yl)ethyl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 17418827
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-naphthalen-1-ylacetamide
CID 9444757
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 124820587
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 51223853
N-(1-adamantyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 9444589

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide (CID 98600763) is 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide is O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)N[C@H](c1ccccc1)c1cccs1.
What is the InChIKey of 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide?
The InChIKey is BZGCKIVKAUHLJM-NBGIEHNGSA-N. The full InChI is InChI=1S/C25H26N2O3S/c28-24(26-25(23-9-5-15-31-23)18-6-2-1-3-7-18)17-27-12-4-8-20(27)19-10-11-21-22(16-19)30-14-13-29-21/h1-3,5-7,9-11,15-16,20,25H,4,8,12-14,17H2,(H,26,28)/t20-,25+/m0/s1.
What are the key properties of 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide?
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide has a molecular weight of 434.56 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 98600763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).