N-[(4aR,6S,7aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylfuran-3-carboxamide

C21H24N2O5S — CID 169417674

IUPACN-[(4aR,6S,7aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylfuran-3-carboxamide
SMILESCN(C(=O)c1ccoc1)[C@H]1C[C@H]2CCN(C(=O)c3scc4c3OCCO4)C[C@H]2C1
InChIInChI=1S/C21H24N2O5S/c1-22(20(24)14-3-5-26-11-14)16-8-13-2-4-23(10-15(13)9-16)21(25)19-18-17(12-29-19)27-6-7-28-18/h3,5,11-13,15-16H,2,4,6-10H2,1H3/t13-,15-,16+/m1/s1
InChIKeyWMGOBEDODUBWMD-BMFZPTHFSA-N
MW416.50 g/mol
LogP3.13
Rot. Bonds3

About N-[(4aR,6S,7aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylfuran-3-carboxamide

N-[(4aR,6S,7aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylfuran-3-carboxamide (PubChem CID 169417674) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[(4aR,6S,7aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[(4aR,6S,7aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylfuran-3-carboxamide
PubChem CID169417674
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC NameN-[(4aR,6S,7aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylfuran-3-carboxamide
SMILESCN(C(=O)c1ccoc1)[C@H]1C[C@H]2CCN(C(=O)c3scc4c3OCCO4)C[C@H]2C1
InChIInChI=1S/C21H24N2O5S/c1-22(20(24)14-3-5-26-11-14)16-8-13-2-4-23(10-15(13)9-16)21(25)19-18-17(12-29-19)27-6-7-28-18/h3,5,11-13,15-16H,2,4,6-10H2,1H3/t13-,15-,16+/m1/s1
InChIKeyWMGOBEDODUBWMD-BMFZPTHFSA-N
XLogP3.13
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[(4aR,6S,7aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylfuran-3-carboxamide with MolForge

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Related Compounds

N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylfuran-3-carboxamide
CID 134695556
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone
CID 70708030
N-(1,1-dioxothian-4-yl)-N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
CID 118780867
2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 709948
2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 709945
2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl-(3-pyridin-2-ylazetidin-1-yl)methanone
CID 56883935
(9aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95131200
N-[1-(furan-3-carbonyl)piperidin-4-yl]-N-methylacetamide
CID 47080410
2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl-[(3R)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]methanone
CID 97203995
2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone
CID 70730800
N-[(4aR,6S,7aS)-2-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylpyrazine-2-carboxamide
CID 165427709
1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl(furan-3-yl)methanone
CID 68602223

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,7aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylfuran-3-carboxamide?
The IUPAC name of N-[(4aR,6S,7aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylfuran-3-carboxamide (CID 169417674) is N-[(4aR,6S,7aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylfuran-3-carboxamide.
What is the SMILES notation for N-[(4aR,6S,7aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylfuran-3-carboxamide?
The canonical SMILES for N-[(4aR,6S,7aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylfuran-3-carboxamide is CN(C(=O)c1ccoc1)[C@H]1C[C@H]2CCN(C(=O)c3scc4c3OCCO4)C[C@H]2C1.
What is the InChIKey of N-[(4aR,6S,7aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylfuran-3-carboxamide?
The InChIKey is WMGOBEDODUBWMD-BMFZPTHFSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-22(20(24)14-3-5-26-11-14)16-8-13-2-4-23(10-15(13)9-16)21(25)19-18-17(12-29-19)27-6-7-28-18/h3,5,11-13,15-16H,2,4,6-10H2,1H3/t13-,15-,16+/m1/s1.
What are the key properties of N-[(4aR,6S,7aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylfuran-3-carboxamide?
N-[(4aR,6S,7aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylfuran-3-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6S,7aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylfuran-3-carboxamide is sourced from PubChem (CID 169417674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).