1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-2-(1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;formic acid

C21H27N5O5S — CID 166599777

IUPAC1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-2-(1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;formic acid
SMILESCN(C)C[C@@]12CN(C(=O)Cc3ccc4c(c3)OCO4)C[C@@H]1CN(c1nncs1)C2.O=CO
InChIInChI=1S/C20H25N5O3S.CH2O2/c1-23(2)9-20-10-24(7-15(20)8-25(11-20)19-22-21-12-29-19)18(26)6-14-3-4-16-17(5-14)28-13-27-16;2-1-3/h3-5,12,15H,6-11,13H2,1-2H3;1H,(H,2,3)/t15-,20+;/m1./s1
InChIKeyOXTQRXWMSIDOJD-SWFRRQLPSA-N
MW461.54 g/mol
LogP1.04
Rot. Bonds5

About 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-2-(1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;formic acid

1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-2-(1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;formic acid (PubChem CID 166599777) has the molecular formula C21H27N5O5S and a molecular weight of 461.54 g/mol. Its IUPAC name is 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-2-(1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;formic acid.

Molecular Properties

Compound Name1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-2-(1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;formic acid
PubChem CID166599777
Molecular FormulaC21H27N5O5S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC Name1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-2-(1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;formic acid
SMILESCN(C)C[C@@]12CN(C(=O)Cc3ccc4c(c3)OCO4)C[C@@H]1CN(c1nncs1)C2.O=CO
InChIInChI=1S/C20H25N5O3S.CH2O2/c1-23(2)9-20-10-24(7-15(20)8-25(11-20)19-22-21-12-29-19)18(26)6-14-3-4-16-17(5-14)28-13-27-16;2-1-3/h3-5,12,15H,6-11,13H2,1-2H3;1H,(H,2,3)/t15-,20+;/m1./s1
InChIKeyOXTQRXWMSIDOJD-SWFRRQLPSA-N
XLogP1.04
TPSA108.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-2-(1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;formic acid with MolForge

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Related Compounds

1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;2,2,2-trifluoroacetic acid
CID 127022463
2-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone
CID 56884508
2-(1,3-benzodioxol-5-yl)-1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]ethanone
CID 95729712
2-(1,3-benzodioxol-5-yl)-1-[(7S)-7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 124814359
1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 72880715
1-[(3aR,6aR)-3a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97422339
(2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid
CID 95210415
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
2-(1,3-benzodioxol-5-yl)-1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone
CID 164689640
(3aS,7aS)-2-[2-(1,3-benzodioxol-5-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627462
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]ethanone
CID 110629176
2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 131658692

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-2-(1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;formic acid?
The IUPAC name of 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-2-(1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;formic acid (CID 166599777) is 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-2-(1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;formic acid.
What is the SMILES notation for 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-2-(1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;formic acid?
The canonical SMILES for 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-2-(1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;formic acid is CN(C)C[C@@]12CN(C(=O)Cc3ccc4c(c3)OCO4)C[C@@H]1CN(c1nncs1)C2.O=CO.
What is the InChIKey of 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-2-(1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;formic acid?
The InChIKey is OXTQRXWMSIDOJD-SWFRRQLPSA-N. The full InChI is InChI=1S/C20H25N5O3S.CH2O2/c1-23(2)9-20-10-24(7-15(20)8-25(11-20)19-22-21-12-29-19)18(26)6-14-3-4-16-17(5-14)28-13-27-16;2-1-3/h3-5,12,15H,6-11,13H2,1-2H3;1H,(H,2,3)/t15-,20+;/m1./s1.
What are the key properties of 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-2-(1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;formic acid?
1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-2-(1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;formic acid has a molecular weight of 461.54 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-2-(1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;formic acid is sourced from PubChem (CID 166599777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).