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

C17H18FN3OS — CID 120656620

IUPAC1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone
SMILESO=C(Cc1csc(-c2cccc(F)c2)n1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C17H18FN3OS/c18-14-3-1-2-11(4-14)17-20-15(10-23-17)5-16(22)21-8-12-6-19-7-13(12)9-21/h1-4,10,12-13,19H,5-9H2/t12-,13+
InChIKeyJCPVHNSCHIZKSY-BETUJISGSA-N
MW331.42 g/mol
LogP2.17
Rot. Bonds3

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

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone (PubChem CID 120656620) has the molecular formula C17H18FN3OS and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone
PubChem CID120656620
Molecular FormulaC17H18FN3OS
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone
SMILESO=C(Cc1csc(-c2cccc(F)c2)n1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C17H18FN3OS/c18-14-3-1-2-11(4-14)17-20-15(10-23-17)5-16(22)21-8-12-6-19-7-13(12)9-21/h1-4,10,12-13,19H,5-9H2/t12-,13+
InChIKeyJCPVHNSCHIZKSY-BETUJISGSA-N
XLogP2.17
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-aminopiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
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CID 94176937
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110026607
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 30837593
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 120815553
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 120805349
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 30474573
(2S)-1-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-2-carboxylic acid
CID 129415522
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-(2-hydroxyethyl)acetamide
CID 78823529
N-cyclopentyl-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 26722000
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-piperidin-4-ylacetamide;dihydrochloride
CID 119441255
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CID 17435272

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone (CID 120656620) is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone is O=C(Cc1csc(-c2cccc(F)c2)n1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is JCPVHNSCHIZKSY-BETUJISGSA-N. The full InChI is InChI=1S/C17H18FN3OS/c18-14-3-1-2-11(4-14)17-20-15(10-23-17)5-16(22)21-8-12-6-19-7-13(12)9-21/h1-4,10,12-13,19H,5-9H2/t12-,13+.
What are the key properties of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone?
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 331.42 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 120656620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).