[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-amino-1,3-benzothiazol-7-yl)methanone;dihydrochloride

C21H23Cl2FN4OS — CID 171329921

IUPAC[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-amino-1,3-benzothiazol-7-yl)methanone;dihydrochloride
SMILESCN1C[C@H]2CN(C(=O)c3cccc4nc(N)sc34)C[C@H]2[C@@H]1c1cccc(F)c1.Cl.Cl
InChIInChI=1S/C21H21FN4OS.2ClH/c1-25-9-13-10-26(11-16(13)18(25)12-4-2-5-14(22)8-12)20(27)15-6-3-7-17-19(15)28-21(23)24-17;;/h2-8,13,16,18H,9-11H2,1H3,(H2,23,24);2*1H/t13-,16+,18-;;/m0../s1
InChIKeyDHWCJXWEHXXCSL-FAVBWZHKSA-N
MW469.41 g/mol
LogP4.24
Rot. Bonds2

About [(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-amino-1,3-benzothiazol-7-yl)methanone;dihydrochloride

[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-amino-1,3-benzothiazol-7-yl)methanone;dihydrochloride (PubChem CID 171329921) has the molecular formula C21H23Cl2FN4OS and a molecular weight of 469.41 g/mol. Its IUPAC name is [(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-amino-1,3-benzothiazol-7-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-amino-1,3-benzothiazol-7-yl)methanone;dihydrochloride
PubChem CID171329921
Molecular FormulaC21H23Cl2FN4OS
Molecular Weight469.41 g/mol
Exact Mass468.10
IUPAC Name[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-amino-1,3-benzothiazol-7-yl)methanone;dihydrochloride
SMILESCN1C[C@H]2CN(C(=O)c3cccc4nc(N)sc34)C[C@H]2[C@@H]1c1cccc(F)c1.Cl.Cl
InChIInChI=1S/C21H21FN4OS.2ClH/c1-25-9-13-10-26(11-16(13)18(25)12-4-2-5-14(22)8-12)20(27)15-6-3-7-17-19(15)28-21(23)24-17;;/h2-8,13,16,18H,9-11H2,1H3,(H2,23,24);2*1H/t13-,16+,18-;;/m0../s1
InChIKeyDHWCJXWEHXXCSL-FAVBWZHKSA-N
XLogP4.24
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-amino-1,3-benzothiazol-7-yl)methanone;dihydrochloride with MolForge

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Related Compounds

[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride
CID 171707728
1-[(3aS,4S,6aR)-4-(3-fluorophenyl)-2-(quinoline-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 166618472
[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-quinoxalin-5-ylmethanone;hydrochloride
CID 171713342
1-[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride
CID 171713414
methyl 4-[(3R,3aS,6aR)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butanoate;dihydrochloride
CID 171330429
(2-amino-1,3-benzothiazol-7-yl)-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]methanone;formic acid
CID 171325724
1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-5-(quinoline-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone
CID 171389452
[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxyphenyl)methanone;hydrochloride
CID 171711954
1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-2-(1-propan-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 166623550
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(1,3-thiazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 170503272
[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-aminoethyl)-2-fluorophenyl]methanone;dihydrochloride
CID 171325886
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-methylfuran-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 170504145

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-amino-1,3-benzothiazol-7-yl)methanone;dihydrochloride?
The IUPAC name of [(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-amino-1,3-benzothiazol-7-yl)methanone;dihydrochloride (CID 171329921) is [(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-amino-1,3-benzothiazol-7-yl)methanone;dihydrochloride.
What is the SMILES notation for [(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-amino-1,3-benzothiazol-7-yl)methanone;dihydrochloride?
The canonical SMILES for [(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-amino-1,3-benzothiazol-7-yl)methanone;dihydrochloride is CN1C[C@H]2CN(C(=O)c3cccc4nc(N)sc34)C[C@H]2[C@@H]1c1cccc(F)c1.Cl.Cl.
What is the InChIKey of [(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-amino-1,3-benzothiazol-7-yl)methanone;dihydrochloride?
The InChIKey is DHWCJXWEHXXCSL-FAVBWZHKSA-N. The full InChI is InChI=1S/C21H21FN4OS.2ClH/c1-25-9-13-10-26(11-16(13)18(25)12-4-2-5-14(22)8-12)20(27)15-6-3-7-17-19(15)28-21(23)24-17;;/h2-8,13,16,18H,9-11H2,1H3,(H2,23,24);2*1H/t13-,16+,18-;;/m0../s1.
What are the key properties of [(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-amino-1,3-benzothiazol-7-yl)methanone;dihydrochloride?
[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-amino-1,3-benzothiazol-7-yl)methanone;dihydrochloride has a molecular weight of 469.41 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-amino-1,3-benzothiazol-7-yl)methanone;dihydrochloride is sourced from PubChem (CID 171329921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).