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

C14H15N5OS — CID 97459136

IUPAC[(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CC[C@H]2[C@H]1CCN2c1ncccn1
InChIInChI=1S/C14H15N5OS/c20-13(10-8-21-9-17-10)18-6-2-12-11(18)3-7-19(12)14-15-4-1-5-16-14/h1,4-5,8-9,11-12H,2-3,6-7H2/t11-,12+/m1/s1
InChIKeyOWKWYCLUYXHHHK-NEPJUHHUSA-N
MW301.38 g/mol
LogP1.43
Rot. Bonds2

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

[(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 97459136) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is [(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID97459136
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC Name[(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CC[C@H]2[C@H]1CCN2c1ncccn1
InChIInChI=1S/C14H15N5OS/c20-13(10-8-21-9-17-10)18-6-2-12-11(18)3-7-19(12)14-15-4-1-5-16-14/h1,4-5,8-9,11-12H,2-3,6-7H2/t11-,12+/m1/s1
InChIKeyOWKWYCLUYXHHHK-NEPJUHHUSA-N
XLogP1.43
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone with MolForge

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Related Compounds

[(3aS,6aR)-1-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone
CID 97459133
[(3aS,6aR)-1-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone
CID 97459148
[(3aS,6aR)-1-[[(3S)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone
CID 97459144
1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-ethoxyethanone
CID 124826133
[2-(hydroxymethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 63024249
1-[(3aS,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone
CID 125235696
1-[1-(1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]propan-2-one
CID 79541640
[4-(dimethylamino)piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 63037207
1-[1-(1,3-thiazole-4-carbonyl)piperidin-2-yl]propan-2-one
CID 79549025
[(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-thiazol-4-yl)methanone
CID 97366039
[(1S,6S,9S)-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-(1,3-thiazol-4-yl)methanone
CID 124554497
1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-methoxyphenyl)ethanone
CID 124799840

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone (CID 97459136) is [(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1CC[C@H]2[C@H]1CCN2c1ncccn1.
What is the InChIKey of [(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is OWKWYCLUYXHHHK-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H15N5OS/c20-13(10-8-21-9-17-10)18-6-2-12-11(18)3-7-19(12)14-15-4-1-5-16-14/h1,4-5,8-9,11-12H,2-3,6-7H2/t11-,12+/m1/s1.
What are the key properties of [(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone?
[(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 301.38 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 97459136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).