[(3aR,6S,7aR)-4-(thiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone

C17H22N2O4S — CID 97380385

IUPAC[(3aR,6S,7aR)-4-(thiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone
SMILESO=C([C@H]1C[C@H]2OCC[C@H]2N(C(=O)c2cccs2)C1)N1CCCCO1
InChIInChI=1S/C17H22N2O4S/c20-16(19-6-1-2-7-23-19)12-10-14-13(5-8-22-14)18(11-12)17(21)15-4-3-9-24-15/h3-4,9,12-14H,1-2,5-8,10-11H2/t12-,13+,14+/m0/s1
InChIKeyYNYVDHOVTDVSKO-BFHYXJOUSA-N
MW350.44 g/mol
LogP1.92
Rot. Bonds2

About [(3aR,6S,7aR)-4-(thiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone

[(3aR,6S,7aR)-4-(thiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone (PubChem CID 97380385) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is [(3aR,6S,7aR)-4-(thiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,6S,7aR)-4-(thiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone
PubChem CID97380385
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name[(3aR,6S,7aR)-4-(thiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone
SMILESO=C([C@H]1C[C@H]2OCC[C@H]2N(C(=O)c2cccs2)C1)N1CCCCO1
InChIInChI=1S/C17H22N2O4S/c20-16(19-6-1-2-7-23-19)12-10-14-13(5-8-22-14)18(11-12)17(21)15-4-3-9-24-15/h3-4,9,12-14H,1-2,5-8,10-11H2/t12-,13+,14+/m0/s1
InChIKeyYNYVDHOVTDVSKO-BFHYXJOUSA-N
XLogP1.92
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,6S,7aR)-4-(thiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone with MolForge

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Related Compounds

[(3aR,6S,7aR)-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone
CID 97380371
[(3aR,6S,7aR)-4-(pyridine-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone
CID 97380381
[(3aS,6R,7aS)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone
CID 124787966
[(3aS,6R,7aS)-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-pyrrolidin-1-ylmethanone
CID 124793711
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 55806549
[(3aS,6R,7aS)-4-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone
CID 124786964
[(3aR,6S,7aR)-4-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone
CID 97380401
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone
CID 27126630
(3aS,6R,6aS)-N-methyl-4-(thiophene-2-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
CID 124802151
piperidin-1-yl-[1-(thiophene-2-carbonyl)azetidin-3-yl]methanone
CID 90510983
[(3R,3aR,7aS)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone
CID 124788976
1-[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 119167862

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,7aR)-4-(thiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone?
The IUPAC name of [(3aR,6S,7aR)-4-(thiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone (CID 97380385) is [(3aR,6S,7aR)-4-(thiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone.
What is the SMILES notation for [(3aR,6S,7aR)-4-(thiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone?
The canonical SMILES for [(3aR,6S,7aR)-4-(thiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone is O=C([C@H]1C[C@H]2OCC[C@H]2N(C(=O)c2cccs2)C1)N1CCCCO1.
What is the InChIKey of [(3aR,6S,7aR)-4-(thiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone?
The InChIKey is YNYVDHOVTDVSKO-BFHYXJOUSA-N. The full InChI is InChI=1S/C17H22N2O4S/c20-16(19-6-1-2-7-23-19)12-10-14-13(5-8-22-14)18(11-12)17(21)15-4-3-9-24-15/h3-4,9,12-14H,1-2,5-8,10-11H2/t12-,13+,14+/m0/s1.
What are the key properties of [(3aR,6S,7aR)-4-(thiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone?
[(3aR,6S,7aR)-4-(thiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone has a molecular weight of 350.44 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,7aR)-4-(thiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone is sourced from PubChem (CID 97380385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).