[(3aS,6aS)-1-[(2-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone

C19H22FN3OS — CID 162635513

IUPAC[(3aS,6aS)-1-[(2-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CC[C@H]3[C@@H]2CCN3Cc2ccccc2F)s1
InChIInChI=1S/C19H22FN3OS/c1-12-18(25-13(2)21-12)19(24)23-10-8-16-17(23)7-9-22(16)11-14-5-3-4-6-15(14)20/h3-6,16-17H,7-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyBOLIBJFBXXCOIR-IRXDYDNUSA-N
MW359.47 g/mol
LogP3.39
Rot. Bonds3

About [(3aS,6aS)-1-[(2-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone

[(3aS,6aS)-1-[(2-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone (PubChem CID 162635513) has the molecular formula C19H22FN3OS and a molecular weight of 359.47 g/mol. Its IUPAC name is [(3aS,6aS)-1-[(2-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-1-[(2-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
PubChem CID162635513
Molecular FormulaC19H22FN3OS
Molecular Weight359.47 g/mol
Exact Mass359.15
IUPAC Name[(3aS,6aS)-1-[(2-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CC[C@H]3[C@@H]2CCN3Cc2ccccc2F)s1
InChIInChI=1S/C19H22FN3OS/c1-12-18(25-13(2)21-12)19(24)23-10-8-16-17(23)7-9-22(16)11-14-5-3-4-6-15(14)20/h3-6,16-17H,7-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyBOLIBJFBXXCOIR-IRXDYDNUSA-N
XLogP3.39
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(2,4-dimethyl-1,3-thiazol-5-yl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
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CID 25276578
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 25478969
(2,4-dimethyl-1,3-thiazol-5-yl)-(4-phenylpiperidin-1-yl)methanone
CID 39581415
(2,4-dimethyl-1,3-thiazol-5-yl)-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
CID 37446636
(2-benzyl-4-cyclopropylpiperazin-1-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 90567197
(2,4-dimethyl-1,3-thiazol-5-yl)-[2-(4-methylphenyl)-1,3-thiazolidin-3-yl]methanone
CID 122330391
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 31920191
(4-amino-2-methylpiperidin-1-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 113269109
1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-1-[(2-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(3aS,6aS)-1-[(2-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone (CID 162635513) is [(3aS,6aS)-1-[(2-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-1-[(2-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(3aS,6aS)-1-[(2-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is Cc1nc(C)c(C(=O)N2CC[C@H]3[C@@H]2CCN3Cc2ccccc2F)s1.
What is the InChIKey of [(3aS,6aS)-1-[(2-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The InChIKey is BOLIBJFBXXCOIR-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H22FN3OS/c1-12-18(25-13(2)21-12)19(24)23-10-8-16-17(23)7-9-22(16)11-14-5-3-4-6-15(14)20/h3-6,16-17H,7-11H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of [(3aS,6aS)-1-[(2-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
[(3aS,6aS)-1-[(2-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone has a molecular weight of 359.47 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-1-[(2-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 162635513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).