[(3aR,6aS)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone

C15H16N4OS — CID 97386153

IUPAC[(3aR,6aS)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1
InChIInChI=1S/C15H16N4OS/c20-15(13-9-21-10-17-13)19-7-11-5-18(6-12(11)8-19)14-3-1-2-4-16-14/h1-4,9-12H,5-8H2/t11-,12+
InChIKeyFYGGWPPTMDKCFW-TXEJJXNPSA-N
MW300.39 g/mol
LogP1.75
Rot. Bonds2

About [(3aR,6aS)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone

[(3aR,6aS)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 97386153) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is [(3aR,6aS)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID97386153
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name[(3aR,6aS)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1
InChIInChI=1S/C15H16N4OS/c20-15(13-9-21-10-17-13)19-7-11-5-18(6-12(11)8-19)14-3-1-2-4-16-14/h1-4,9-12H,5-8H2/t11-,12+
InChIKeyFYGGWPPTMDKCFW-TXEJJXNPSA-N
XLogP1.75
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 126893336
1,3-thiazol-4-yl-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 154830813
3-phenyl-1-[5-(1,3-thiazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-one
CID 131646389
[2-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
CID 126932335
[3-(pyrimidin-2-ylamino)azetidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 121020982
[(3aR,6aS)-2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
CID 97402070
tert-butyl 2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 74946314
(3,5-dimethylpiperidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 63038082
[2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
CID 155798968
(3,4-dimethoxypyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 103533846
(2,6-dimethylmorpholin-4-yl)-(1,3-thiazol-4-yl)methanone
CID 63037738
[2-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-2-ylmethanone
CID 155981723

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3aR,6aS)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone (CID 97386153) is [(3aR,6aS)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3aR,6aS)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1.
What is the InChIKey of [(3aR,6aS)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is FYGGWPPTMDKCFW-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H16N4OS/c20-15(13-9-21-10-17-13)19-7-11-5-18(6-12(11)8-19)14-3-1-2-4-16-14/h1-4,9-12H,5-8H2/t11-,12+.
What are the key properties of [(3aR,6aS)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone?
[(3aR,6aS)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 300.39 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 97386153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).