[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone;hydrochloride

C22H24ClN3OS — CID 171706886

IUPAC[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone;hydrochloride
SMILESCc1nc2ccc(C(=O)N3C[C@@H]4CNC[C@@H]4[C@H]3c3ccccc3C)cc2s1.Cl
InChIInChI=1S/C22H23N3OS.ClH/c1-13-5-3-4-6-17(13)21-18-11-23-10-16(18)12-25(21)22(26)15-7-8-19-20(9-15)27-14(2)24-19;/h3-9,16,18,21,23H,10-12H2,1-2H3;1H/t16-,18-,21+;/m0./s1
InChIKeyWHFUSJNQJHHDRG-OZUMPETPSA-N
MW413.97 g/mol
LogP4.37
Rot. Bonds2

About [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone;hydrochloride

[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone;hydrochloride (PubChem CID 171706886) has the molecular formula C22H24ClN3OS and a molecular weight of 413.97 g/mol. Its IUPAC name is [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone;hydrochloride
PubChem CID171706886
Molecular FormulaC22H24ClN3OS
Molecular Weight413.97 g/mol
Exact Mass413.13
IUPAC Name[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone;hydrochloride
SMILESCc1nc2ccc(C(=O)N3C[C@@H]4CNC[C@@H]4[C@H]3c3ccccc3C)cc2s1.Cl
InChIInChI=1S/C22H23N3OS.ClH/c1-13-5-3-4-6-17(13)21-18-11-23-10-16(18)12-25(21)22(26)15-7-8-19-20(9-15)27-14(2)24-19;/h3-9,16,18,21,23H,10-12H2,1-2H3;1H/t16-,18-,21+;/m0./s1
InChIKeyWHFUSJNQJHHDRG-OZUMPETPSA-N
XLogP4.37
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.97
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,4R,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-amino-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 171324926
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone;hydrochloride
CID 171706818
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 171707006
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;hydrochloride
CID 171711970
3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4,5-dihydro-1H-pyridazin-6-one;hydrochloride
CID 171707757
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 166619804
[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,3-benzothiazol-6-yl)methanone;hydrochloride
CID 171712084
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methyl-4-phenylpiperidin-4-yl)methanone;dihydrochloride
CID 171325388
3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one;hydrochloride
CID 171708499
1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-amino-3-methylpyrazol-1-yl)ethanone;hydrochloride
CID 171709560
[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5,6-dimethyl-3-pyridinyl)methanone;dihydrochloride
CID 171325216
1-[(3aR,4R,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]hept-5-en-1-one
CID 171325379

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone;hydrochloride?
The IUPAC name of [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone;hydrochloride (CID 171706886) is [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone;hydrochloride.
What is the SMILES notation for [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone;hydrochloride?
The canonical SMILES for [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone;hydrochloride is Cc1nc2ccc(C(=O)N3C[C@@H]4CNC[C@@H]4[C@H]3c3ccccc3C)cc2s1.Cl.
What is the InChIKey of [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone;hydrochloride?
The InChIKey is WHFUSJNQJHHDRG-OZUMPETPSA-N. The full InChI is InChI=1S/C22H23N3OS.ClH/c1-13-5-3-4-6-17(13)21-18-11-23-10-16(18)12-25(21)22(26)15-7-8-19-20(9-15)27-14(2)24-19;/h3-9,16,18,21,23H,10-12H2,1-2H3;1H/t16-,18-,21+;/m0./s1.
What are the key properties of [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone;hydrochloride?
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone;hydrochloride has a molecular weight of 413.97 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone;hydrochloride is sourced from PubChem (CID 171706886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).