2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C23H23N3O3S2 — CID 51672340

IUPAC2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1)C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C23H23N3O3S2/c1-25(13-16-15-28-19-6-2-3-7-20(19)29-16)14-23(27)26-18(22-9-5-11-31-22)12-17(24-26)21-8-4-10-30-21/h2-11,16,18H,12-15H2,1H3/t16-,18+/m1/s1
InChIKeyXLOISDWGXWGCBB-AEFFLSMTSA-N
MW453.59 g/mol
LogP4.26
Rot. Bonds6

About 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 51672340) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID51672340
Molecular FormulaC23H23N3O3S2
Molecular Weight453.59 g/mol
Exact Mass453.12
IUPAC Name2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1)C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C23H23N3O3S2/c1-25(13-16-15-28-19-6-2-3-7-20(19)29-16)14-23(27)26-18(22-9-5-11-31-22)12-17(24-26)21-8-4-10-30-21/h2-11,16,18H,12-15H2,1H3/t16-,18+/m1/s1
InChIKeyXLOISDWGXWGCBB-AEFFLSMTSA-N
XLogP4.26
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone with MolForge

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Related Compounds

1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[furan-2-ylmethyl(methyl)amino]ethanone
CID 51171797
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
CID 9324733
2-[1-cyclopropylethyl(methyl)amino]-1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 134022556
2-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl(oxan-2-ylmethyl)amino]ethanone
CID 86825174
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-methylpropylsulfanyl)ethanone
CID 55315361
(4R)-3'-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 25362814
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 7820956
1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 40881867
1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ium-1-ylpropan-1-one
CID 7424576
3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 41117291
2-[[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]-N-methylacetamide
CID 78826679

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 51672340) is 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is CN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1)C[C@@H]1COc2ccccc2O1.
What is the InChIKey of 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is XLOISDWGXWGCBB-AEFFLSMTSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c1-25(13-16-15-28-19-6-2-3-7-20(19)29-16)14-23(27)26-18(22-9-5-11-31-22)12-17(24-26)21-8-4-10-30-21/h2-11,16,18H,12-15H2,1H3/t16-,18+/m1/s1.
What are the key properties of 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 453.59 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 51672340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).