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

C16H18Cl2FN3OS — CID 120656890

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1csc(-c2ccccc2F)n1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H16FN3OS.2ClH/c17-13-4-2-1-3-12(13)15-19-14(9-22-15)16(21)20-7-10-5-18-6-11(10)8-20;;/h1-4,9-11,18H,5-8H2;2*1H/t10-,11+;;
InChIKeyKQPOSCOCMJFWSI-HVNHDPPXSA-N
MW390.31 g/mol
LogP3.08
Rot. Bonds2

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

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride (PubChem CID 120656890) has the molecular formula C16H18Cl2FN3OS and a molecular weight of 390.31 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
PubChem CID120656890
Molecular FormulaC16H18Cl2FN3OS
Molecular Weight390.31 g/mol
Exact Mass389.05
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1csc(-c2ccccc2F)n1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H16FN3OS.2ClH/c17-13-4-2-1-3-12(13)15-19-14(9-22-15)16(21)20-7-10-5-18-6-11(10)8-20;;/h1-4,9-11,18H,5-8H2;2*1H/t10-,11+;;
InChIKeyKQPOSCOCMJFWSI-HVNHDPPXSA-N
XLogP3.08
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[(3R)-3-aminopyrrolidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119412889
(3-aminopiperidin-1-yl)-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 119381129
1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119166599
[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 124575758
[3-(4-fluorophenyl)-3-hydroxyazetidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 99801779
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone
CID 124514443
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 120659131
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 120658572
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 120659684
2-(2-fluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 43142306
[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996986
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401434

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride (CID 120656890) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride is Cl.Cl.O=C(c1csc(-c2ccccc2F)n1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The InChIKey is KQPOSCOCMJFWSI-HVNHDPPXSA-N. The full InChI is InChI=1S/C16H16FN3OS.2ClH/c17-13-4-2-1-3-12(13)15-19-14(9-22-15)16(21)20-7-10-5-18-6-11(10)8-20;;/h1-4,9-11,18H,5-8H2;2*1H/t10-,11+;;.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride has a molecular weight of 390.31 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride is sourced from PubChem (CID 120656890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).