[(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

C17H22Cl2N4OS — CID 171324926

IUPAC[(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
SMILESCc1ccccc1[C@H]1[C@H]2CNC[C@H]2CN1C(=O)c1cnc(N)s1.Cl.Cl
InChIInChI=1S/C17H20N4OS.2ClH/c1-10-4-2-3-5-12(10)15-13-7-19-6-11(13)9-21(15)16(22)14-8-20-17(18)23-14;;/h2-5,8,11,13,15,19H,6-7,9H2,1H3,(H2,18,20);2*1H/t11-,13-,15-;;/m0../s1
InChIKeyIUCPMADHOHOBIK-RFHHAFCRSA-N
MW401.36 g/mol
LogP2.91
Rot. Bonds2

About [(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

[(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 (PubChem CID 171324926) has the molecular formula C17H22Cl2N4OS and a molecular weight of 401.36 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID171324926
Molecular FormulaC17H22Cl2N4OS
Molecular Weight401.36 g/mol
Exact Mass400.09
IUPAC Name[(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
SMILESCc1ccccc1[C@H]1[C@H]2CNC[C@H]2CN1C(=O)c1cnc(N)s1.Cl.Cl
InChIInChI=1S/C17H20N4OS.2ClH/c1-10-4-2-3-5-12(10)15-13-7-19-6-11(13)9-21(15)16(22)14-8-20-17(18)23-14;;/h2-5,8,11,13,15,19H,6-7,9H2,1H3,(H2,18,20);2*1H/t11-,13-,15-;;/m0../s1
InChIKeyIUCPMADHOHOBIK-RFHHAFCRSA-N
XLogP2.91
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(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]-(2-methyl-1,3-benzothiazol-6-yl)methanone;hydrochloride
CID 171706886
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
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,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
[(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
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,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
[(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-(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
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-[(2-fluorophenyl)methyl]azetidin-3-yl]methanone;dihydrochloride
CID 171325784

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccccc1[C@H]1[C@H]2CNC[C@H]2CN1C(=O)c1cnc(N)s1.Cl.Cl.
What is the InChIKey of [(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?
The InChIKey is IUCPMADHOHOBIK-RFHHAFCRSA-N. The full InChI is InChI=1S/C17H20N4OS.2ClH/c1-10-4-2-3-5-12(10)15-13-7-19-6-11(13)9-21(15)16(22)14-8-20-17(18)23-14;;/h2-5,8,11,13,15,19H,6-7,9H2,1H3,(H2,18,20);2*1H/t11-,13-,15-;;/m0../s1.
What are the key properties of [(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?
[(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 has a molecular weight of 401.36 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 171324926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).