[(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

C17H24N2O3S — CID 97380371

IUPAC[(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
SMILESO=C([C@H]1C[C@H]2OCC[C@H]2N(Cc2cccs2)C1)N1CCCCO1
InChIInChI=1S/C17H24N2O3S/c20-17(19-6-1-2-7-22-19)13-10-16-15(5-8-21-16)18(11-13)12-14-4-3-9-23-14/h3-4,9,13,15-16H,1-2,5-8,10-12H2/t13-,15+,16+/m0/s1
InChIKeyZPNUVRFQSLINHT-NUEKZKHPSA-N
MW336.46 g/mol
LogP2.28
Rot. Bonds3

About [(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

[(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 (PubChem CID 97380371) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID97380371
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name[(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
SMILESO=C([C@H]1C[C@H]2OCC[C@H]2N(Cc2cccs2)C1)N1CCCCO1
InChIInChI=1S/C17H24N2O3S/c20-17(19-6-1-2-7-22-19)13-10-16-15(5-8-21-16)18(11-13)12-14-4-3-9-23-14/h3-4,9,13,15-16H,1-2,5-8,10-12H2/t13-,15+,16+/m0/s1
InChIKeyZPNUVRFQSLINHT-NUEKZKHPSA-N
XLogP2.28
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(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-(thiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone
CID 97380385
[(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
[(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
(3aR,6S,7aR)-N-methyl-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155829634
[(3aR,4S,7aR)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone
CID 124787127
[(2S,3aR,7aR)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone
CID 124787588
[(3aS,6R,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone
CID 124808433
(4aR,6S,7aR)-N-propan-2-yl-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide
CID 97379421
[(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,6S,7aS)-4-(cyclopropylmethyl)-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 133140446
[(3aR,6S,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155833173

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C([C@H]1C[C@H]2OCC[C@H]2N(Cc2cccs2)C1)N1CCCCO1.
What is the InChIKey of [(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?
The InChIKey is ZPNUVRFQSLINHT-NUEKZKHPSA-N. The full InChI is InChI=1S/C17H24N2O3S/c20-17(19-6-1-2-7-22-19)13-10-16-15(5-8-21-16)18(11-13)12-14-4-3-9-23-14/h3-4,9,13,15-16H,1-2,5-8,10-12H2/t13-,15+,16+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 336.46 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 97380371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).