(3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide

C17H22N4O5S — CID 155879162

IUPAC(3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccco3)C[C@H]3OCC[C@H]32)c1
InChIInChI=1S/C17H22N4O5S/c1-20-10-16(19-11-20)27(23,24)21-9-12(7-15-14(21)4-6-26-15)17(22)18-8-13-3-2-5-25-13/h2-3,5,10-12,14-15H,4,6-9H2,1H3,(H,18,22)/t12-,14+,15+/m0/s1
InChIKeyDBPFGAMYZIQXKP-NWANDNLSSA-N
MW394.45 g/mol
LogP0.50
Rot. Bonds5

About (3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide

(3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide (PubChem CID 155879162) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is (3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
PubChem CID155879162
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Name(3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccco3)C[C@H]3OCC[C@H]32)c1
InChIInChI=1S/C17H22N4O5S/c1-20-10-16(19-11-20)27(23,24)21-9-12(7-15-14(21)4-6-26-15)17(22)18-8-13-3-2-5-25-13/h2-3,5,10-12,14-15H,4,6-9H2,1H3,(H,18,22)/t12-,14+,15+/m0/s1
InChIKeyDBPFGAMYZIQXKP-NWANDNLSSA-N
XLogP0.50
TPSA106.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide with MolForge

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Related Compounds

(3aR,6S,7aR)-4-ethylsulfonyl-N-(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97380428
(3aR,6S,7aR)-N,4-bis(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97380410
(3aS,6S,7aS)-4-[2-(diethylamino)ethyl]-N-(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 134689546
(3aR,6S,7aR)-4-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97365132
(3aR,6S,7aR)-4-(5-fluoropyrimidin-2-yl)-N-(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97365129
(3aR,6R,7aR)-N-(furan-2-ylmethyl)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97362955
(3aS,6R,7aS)-N-(furan-2-ylmethyl)-4-(pyridine-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 124794705
(3aS,6R,7aS)-4-(cyclopentylmethyl)-N-(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 124783284
(3aS,6R,7aS)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 124796632
(3aS,6R,7aS)-N-(furan-2-ylmethyl)-4-(pyridine-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 124791142
(3aR,6R,7aR)-4-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97387379
(3R)-1-(1-ethylimidazol-4-yl)sulfonyl-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 95073316

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The IUPAC name of (3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide (CID 155879162) is (3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for (3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for (3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide is Cn1cnc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccco3)C[C@H]3OCC[C@H]32)c1.
What is the InChIKey of (3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The InChIKey is DBPFGAMYZIQXKP-NWANDNLSSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-20-10-16(19-11-20)27(23,24)21-9-12(7-15-14(21)4-6-26-15)17(22)18-8-13-3-2-5-25-13/h2-3,5,10-12,14-15H,4,6-9H2,1H3,(H,18,22)/t12-,14+,15+/m0/s1.
What are the key properties of (3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
(3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 155879162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).