[(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

C21H22ClN3O2S — CID 171712084

IUPAC[(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
SMILESCOc1ccc([C@@H]2[C@H]3CNC[C@H]3CN2C(=O)c2ccc3ncsc3c2)cc1.Cl
InChIInChI=1S/C21H21N3O2S.ClH/c1-26-16-5-2-13(3-6-16)20-17-10-22-9-15(17)11-24(20)21(25)14-4-7-18-19(8-14)27-12-23-18;/h2-8,12,15,17,20,22H,9-11H2,1H3;1H/t15-,17-,20+;/m0./s1
InChIKeyQTZLKAMZPPUOLV-MAHXULQPSA-N
MW415.95 g/mol
LogP3.76
Rot. Bonds3

About [(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

[(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 (PubChem CID 171712084) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID171712084
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name[(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
SMILESCOc1ccc([C@@H]2[C@H]3CNC[C@H]3CN2C(=O)c2ccc3ncsc3c2)cc1.Cl
InChIInChI=1S/C21H21N3O2S.ClH/c1-26-16-5-2-13(3-6-16)20-17-10-22-9-15(17)11-24(20)21(25)14-4-7-18-19(8-14)27-12-23-18;/h2-8,12,15,17,20,22H,9-11H2,1H3;1H/t15-,17-,20+;/m0./s1
InChIKeyQTZLKAMZPPUOLV-MAHXULQPSA-N
XLogP3.76
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone;hydrochloride
CID 171709714
[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;hydrochloride
CID 171711942
[(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
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 171710235
[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone;dihydrochloride
CID 171325473
[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone;hydrochloride
CID 171709290
[(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
[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-aminopyrimidin-5-yl)phenyl]methanone;dihydrochloride
CID 171339573
[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)phenyl]methanone;hydrochloride
CID 171711441
[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-chloro-4-fluorophenyl)methanone;hydrochloride
CID 171708691
(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-quinoxalin-6-ylmethanone
CID 66213045
(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-quinolin-6-ylmethanone
CID 66208799

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc([C@@H]2[C@H]3CNC[C@H]3CN2C(=O)c2ccc3ncsc3c2)cc1.Cl.
What is the InChIKey of [(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?
The InChIKey is QTZLKAMZPPUOLV-MAHXULQPSA-N. The full InChI is InChI=1S/C21H21N3O2S.ClH/c1-26-16-5-2-13(3-6-16)20-17-10-22-9-15(17)11-24(20)21(25)14-4-7-18-19(8-14)27-12-23-18;/h2-8,12,15,17,20,22H,9-11H2,1H3;1H/t15-,17-,20+;/m0./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 415.95 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 171712084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).