2-[[(3aS,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole

C17H20FN3S — CID 97376956

IUPAC2-[[(3aS,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole
SMILESFc1cccc(CN2C[C@H]3CN(Cc4nccs4)C[C@@H]3C2)c1
InChIInChI=1S/C17H20FN3S/c18-16-3-1-2-13(6-16)7-20-8-14-10-21(11-15(14)9-20)12-17-19-4-5-22-17/h1-6,14-15H,7-12H2/t14-,15-/m0/s1
InChIKeyKJYZSHXHWVKISW-GJZGRUSLSA-N
MW317.43 g/mol
LogP2.85
Rot. Bonds4

About 2-[[(3aS,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole

2-[[(3aS,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole (PubChem CID 97376956) has the molecular formula C17H20FN3S and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-[[(3aS,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[(3aS,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole
PubChem CID97376956
Molecular FormulaC17H20FN3S
Molecular Weight317.43 g/mol
Exact Mass317.14
IUPAC Name2-[[(3aS,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole
SMILESFc1cccc(CN2C[C@H]3CN(Cc4nccs4)C[C@@H]3C2)c1
InChIInChI=1S/C17H20FN3S/c18-16-3-1-2-13(6-16)7-20-8-14-10-21(11-15(14)9-20)12-17-19-4-5-22-17/h1-6,14-15H,7-12H2/t14-,15-/m0/s1
InChIKeyKJYZSHXHWVKISW-GJZGRUSLSA-N
XLogP2.85
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[(3aS,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[(3aS,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole (CID 97376956) is 2-[[(3aS,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[(3aS,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[(3aS,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole is Fc1cccc(CN2C[C@H]3CN(Cc4nccs4)C[C@@H]3C2)c1.
What is the InChIKey of 2-[[(3aS,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole?
The InChIKey is KJYZSHXHWVKISW-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H20FN3S/c18-16-3-1-2-13(6-16)7-20-8-14-10-21(11-15(14)9-20)12-17-19-4-5-22-17/h1-6,14-15H,7-12H2/t14-,15-/m0/s1.
What are the key properties of 2-[[(3aS,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole?
2-[[(3aS,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole has a molecular weight of 317.43 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 97376956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).