[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride

C17H20Cl2FN3OS — CID 120658164

IUPAC[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)N1C[C@H]2CNC[C@H]2C1.Cl.Cl
InChIInChI=1S/C17H18FN3OS.2ClH/c1-10-15(17(22)21-8-12-6-19-7-13(12)9-21)23-16(20-10)11-2-4-14(18)5-3-11;;/h2-5,12-13,19H,6-9H2,1H3;2*1H/t12-,13+;;
InChIKeyBUHHXFPTDMKVPC-FQDOXHKTSA-N
MW404.34 g/mol
LogP3.39
Rot. Bonds2

About [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride (PubChem CID 120658164) has the molecular formula C17H20Cl2FN3OS and a molecular weight of 404.34 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride
PubChem CID120658164
Molecular FormulaC17H20Cl2FN3OS
Molecular Weight404.34 g/mol
Exact Mass403.07
IUPAC Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)N1C[C@H]2CNC[C@H]2C1.Cl.Cl
InChIInChI=1S/C17H18FN3OS.2ClH/c1-10-15(17(22)21-8-12-6-19-7-13(12)9-21)23-16(20-10)11-2-4-14(18)5-3-11;;/h2-5,12-13,19H,6-9H2,1H3;2*1H/t12-,13+;;
InChIKeyBUHHXFPTDMKVPC-FQDOXHKTSA-N
XLogP3.39
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride with MolForge

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Related Compounds

(4-cyclopentylpiperazin-1-yl)-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 59338746
ethyl 4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate
CID 42581499
[4-(1-aminoethyl)piperidin-1-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 119519108
[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 55617537
[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-(2-methylpiperidin-1-yl)methanone
CID 24537550
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 26721215
(3S)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696319
(3R)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696317
N,N-diethyl-2-[4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]acetamide
CID 30888615
[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 96564131
[(3R)-3-(4-fluorophenyl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone
CID 141089609
2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-propylacetamide
CID 53035394

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride?
The IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride (CID 120658164) is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride.
What is the SMILES notation for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride?
The canonical SMILES for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride is Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1C[C@H]2CNC[C@H]2C1.Cl.Cl.
What is the InChIKey of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride?
The InChIKey is BUHHXFPTDMKVPC-FQDOXHKTSA-N. The full InChI is InChI=1S/C17H18FN3OS.2ClH/c1-10-15(17(22)21-8-12-6-19-7-13(12)9-21)23-16(20-10)11-2-4-14(18)5-3-11;;/h2-5,12-13,19H,6-9H2,1H3;2*1H/t12-,13+;;.
What are the key properties of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride?
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride has a molecular weight of 404.34 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride is sourced from PubChem (CID 120658164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).