[(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

C15H21N3O2S — CID 97459148

IUPAC[(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
SMILESO=C(c1cscn1)N1CC[C@@H]2[C@@H]1CCN2C1CCOCC1
InChIInChI=1S/C15H21N3O2S/c19-15(12-9-21-10-16-12)18-6-2-13-14(18)1-5-17(13)11-3-7-20-8-4-11/h9-11,13-14H,1-8H2/t13-,14+/m1/s1
InChIKeyGFYIEGXOYGZFEO-KGLIPLIRSA-N
MW307.42 g/mol
LogP1.61
Rot. Bonds2

About [(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

[(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 (PubChem CID 97459148) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID97459148
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name[(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
SMILESO=C(c1cscn1)N1CC[C@@H]2[C@@H]1CCN2C1CCOCC1
InChIInChI=1S/C15H21N3O2S/c19-15(12-9-21-10-16-12)18-6-2-13-14(18)1-5-17(13)11-3-7-20-8-4-11/h9-11,13-14H,1-8H2/t13-,14+/m1/s1
InChIKeyGFYIEGXOYGZFEO-KGLIPLIRSA-N
XLogP1.61
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
N-(oxolan-3-yl)-1,3-thiazole-4-carboxamide
CID 80713032
N-methyl-N-(oxan-4-yl)-1,3-thiazole-4-carboxamide
CID 63037211
(3aR,6S,6aR)-N-methyl-4-(1,3-thiazole-4-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
CID 98894873
[2-(hydroxymethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 63024249
N-methyl-4-(1,3-thiazole-4-carbonyl)morpholine-3-carboxamide
CID 83100296
[4-(dimethylamino)piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 63037207
[(4aS,7aS)-6-(methoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-thiazol-4-yl)methanone
CID 133141572
[(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone
CID 97364520
[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 143704110

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1cscn1)N1CC[C@@H]2[C@@H]1CCN2C1CCOCC1.
What is the InChIKey of [(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?
The InChIKey is GFYIEGXOYGZFEO-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H21N3O2S/c19-15(12-9-21-10-16-12)18-6-2-13-14(18)1-5-17(13)11-3-7-20-8-4-11/h9-11,13-14H,1-8H2/t13-,14+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 307.42 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 97459148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).