(3aR,6R,7aR)-4-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide

C15H21N3O4S — CID 97387379

IUPAC(3aR,6R,7aR)-4-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
SMILESCS(=O)(=O)N1C[C@H](C(=O)NCc2ccccn2)C[C@H]2OCC[C@H]21
InChIInChI=1S/C15H21N3O4S/c1-23(20,21)18-10-11(8-14-13(18)5-7-22-14)15(19)17-9-12-4-2-3-6-16-12/h2-4,6,11,13-14H,5,7-10H2,1H3,(H,17,19)/t11-,13-,14-/m1/s1
InChIKeyDRAUIFCLBGTSME-MRVWCRGKSA-N
MW339.42 g/mol
LogP0.14
Rot. Bonds4

About (3aR,6R,7aR)-4-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide

(3aR,6R,7aR)-4-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide (PubChem CID 97387379) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is (3aR,6R,7aR)-4-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3aR,6R,7aR)-4-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
PubChem CID97387379
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name(3aR,6R,7aR)-4-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
SMILESCS(=O)(=O)N1C[C@H](C(=O)NCc2ccccn2)C[C@H]2OCC[C@H]21
InChIInChI=1S/C15H21N3O4S/c1-23(20,21)18-10-11(8-14-13(18)5-7-22-14)15(19)17-9-12-4-2-3-6-16-12/h2-4,6,11,13-14H,5,7-10H2,1H3,(H,17,19)/t11-,13-,14-/m1/s1
InChIKeyDRAUIFCLBGTSME-MRVWCRGKSA-N
XLogP0.14
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6R,7aR)-4-methylsulfonyl-N-(pyridin-2-ylmethyl)-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-propan-2-yl-N-(2-pyridin-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 155874599
(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
(3aR,6R,7aR)-4-(3,3-difluorocyclobutanecarbonyl)-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155869729
(3aS,4R,7aS)-6-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155853910
(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
(3S,5R)-1-(oxan-4-yl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 56897235
1-methylsulfonyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 110387791
(3aR,6S,7aR)-4-acetyl-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 155876280
(3R,5S)-1-(cyclopropylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 133114419
(3aS,6S,7aS)-N-methyl-N-(pyridin-2-ylmethyl)-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 133142462
1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 15996427
4-N-cyclopropyl-1-N-(pyridin-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109144683

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aR)-4-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The IUPAC name of (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) is (3aR,6R,7aR)-4-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for (3aR,6R,7aR)-4-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for (3aR,6R,7aR)-4-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide is CS(=O)(=O)N1C[C@H](C(=O)NCc2ccccn2)C[C@H]2OCC[C@H]21.
What is the InChIKey of (3aR,6R,7aR)-4-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The InChIKey is DRAUIFCLBGTSME-MRVWCRGKSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-23(20,21)18-10-11(8-14-13(18)5-7-22-14)15(19)17-9-12-4-2-3-6-16-12/h2-4,6,11,13-14H,5,7-10H2,1H3,(H,17,19)/t11-,13-,14-/m1/s1.
What are the key properties of (3aR,6R,7aR)-4-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
(3aR,6R,7aR)-4-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide has a molecular weight of 339.42 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aR)-4-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 97387379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).