oxan-3-yl-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone

C17H21N3O2S — CID 139306646

IUPACoxan-3-yl-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone
SMILESO=C(C1CCCOC1)N1CC2=C(CN(Sc3ccccn3)C2)C1
InChIInChI=1S/C17H21N3O2S/c21-17(13-4-3-7-22-12-13)19-8-14-10-20(11-15(14)9-19)23-16-5-1-2-6-18-16/h1-2,5-6,13H,3-4,7-12H2
InChIKeyOMLVUEJZVOIIFG-UHFFFAOYSA-N
MW331.44 g/mol
LogP1.97
Rot. Bonds3

About oxan-3-yl-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone

oxan-3-yl-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone (PubChem CID 139306646) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is oxan-3-yl-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone.

Molecular Properties

Compound Nameoxan-3-yl-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone
PubChem CID139306646
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Nameoxan-3-yl-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone
SMILESO=C(C1CCCOC1)N1CC2=C(CN(Sc3ccccn3)C2)C1
InChIInChI=1S/C17H21N3O2S/c21-17(13-4-3-7-22-12-13)19-8-14-10-20(11-15(14)9-19)23-16-5-1-2-6-18-16/h1-2,5-6,13H,3-4,7-12H2
InChIKeyOMLVUEJZVOIIFG-UHFFFAOYSA-N
XLogP1.97
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S)-oxan-3-yl]-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone
CID 142437273
5,7-dihydropyrrolo[3,4-b]pyridin-6-yl(oxolan-3-yl)methanone
CID 121184532
oxolan-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854828
oxan-3-yl-(4-phenylpiperazin-1-yl)methanone
CID 110853203
5-pyridin-2-ylsulfanyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
CID 146530431
[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-[(3R)-oxan-3-yl]methanone
CID 129477678
[(3aS,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(3S)-oxolan-3-yl]methanone
CID 97362548
[(3R)-oxolan-3-yl]-[3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 97405218
oxolan-3-yl-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 134077446
[(3R)-oxan-3-yl]-[4-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 124983487
formic acid;2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
CID 154919221
S-pyridin-2-yl cyclohexanecarbothioate
CID 12531414

Frequently Asked Questions

What is the IUPAC name of oxan-3-yl-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone?
The IUPAC name of oxan-3-yl-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone (CID 139306646) is oxan-3-yl-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone.
What is the SMILES notation for oxan-3-yl-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone?
The canonical SMILES for oxan-3-yl-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone is O=C(C1CCCOC1)N1CC2=C(CN(Sc3ccccn3)C2)C1.
What is the InChIKey of oxan-3-yl-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone?
The InChIKey is OMLVUEJZVOIIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c21-17(13-4-3-7-22-12-13)19-8-14-10-20(11-15(14)9-19)23-16-5-1-2-6-18-16/h1-2,5-6,13H,3-4,7-12H2.
What are the key properties of oxan-3-yl-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone?
oxan-3-yl-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone has a molecular weight of 331.44 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-3-yl-(5-pyridin-2-ylsulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)methanone is sourced from PubChem (CID 139306646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).