(3S,4aS,8aR)-N-methyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide

C14H22N4O4S — CID 124809038

IUPAC(3S,4aS,8aR)-N-methyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
SMILESCNC(=O)[C@@H]1CO[C@@H]2CCN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2C1
InChIInChI=1S/C14H22N4O4S/c1-15-14(19)11-5-10-6-18(4-3-12(10)22-8-11)23(20,21)13-7-17(2)9-16-13/h7,9-12H,3-6,8H2,1-2H3,(H,15,19)/t10-,11-,12+/m0/s1
InChIKeyJJSVAHBSJQDDIV-SDDRHHMPSA-N
MW342.42 g/mol
LogP-0.42
Rot. Bonds3

About (3S,4aS,8aR)-N-methyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide

(3S,4aS,8aR)-N-methyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide (PubChem CID 124809038) has the molecular formula C14H22N4O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is (3S,4aS,8aR)-N-methyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3S,4aS,8aR)-N-methyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
PubChem CID124809038
Molecular FormulaC14H22N4O4S
Molecular Weight342.42 g/mol
Exact Mass342.14
IUPAC Name(3S,4aS,8aR)-N-methyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
SMILESCNC(=O)[C@@H]1CO[C@@H]2CCN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2C1
InChIInChI=1S/C14H22N4O4S/c1-15-14(19)11-5-10-6-18(4-3-12(10)22-8-11)23(20,21)13-7-17(2)9-16-13/h7,9-12H,3-6,8H2,1-2H3,(H,15,19)/t10-,11-,12+/m0/s1
InChIKeyJJSVAHBSJQDDIV-SDDRHHMPSA-N
XLogP-0.42
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4aS,8aR)-N-methyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide with MolForge

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Related Compounds

2-{9-[(1-Methyl-1H-imidazol-4-YL)sulfonyl]-1-oxa-9-azaspiro[5.5]undecan-4-YL}-1-(morpholin-4-YL)ethan-1-one
CID 91908877
2-{9-[(1-Methyl-1H-imidazol-4-YL)sulfonyl]-1-oxa-9-azaspiro[5.5]undecan-4-YL}-1-(pyrrolidin-1-YL)ethan-1-one
CID 91908879
N-cyclopropyl-2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 91919363
N,N-dimethyl-2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 91919414
(3R,4aR,8aS)-N-methyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 97366419
N-(2-{9-[(12-Dimethyl-1H-imidazol-4-YL)sulfonyl]-1-oxa-9-azaspiro[5.5]undecan-4-YL}ethyl)acetamide
CID 137892014
N-(2-{9-[(1-Methyl-1H-imidazol-4-YL)sulfonyl]-1-oxa-9-azaspiro[5.5]undecan-4-YL}ethyl)cyclopropanecarboxamide
CID 137899790
(3S,4aS,8aR)-N-cyclopropyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 155871253
(1R,2R,5S)-N-(1-methylimidazol-4-yl)sulfonyl-8-oxabicyclo[3.2.1]octane-2-carboxamide
CID 166274828

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aR)-N-methyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The IUPAC name of (3S,4aS,8aR)-N-methyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide (CID 124809038) is (3S,4aS,8aR)-N-methyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide.
What is the SMILES notation for (3S,4aS,8aR)-N-methyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The canonical SMILES for (3S,4aS,8aR)-N-methyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide is CNC(=O)[C@@H]1CO[C@@H]2CCN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2C1.
What is the InChIKey of (3S,4aS,8aR)-N-methyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The InChIKey is JJSVAHBSJQDDIV-SDDRHHMPSA-N. The full InChI is InChI=1S/C14H22N4O4S/c1-15-14(19)11-5-10-6-18(4-3-12(10)22-8-11)23(20,21)13-7-17(2)9-16-13/h7,9-12H,3-6,8H2,1-2H3,(H,15,19)/t10-,11-,12+/m0/s1.
What are the key properties of (3S,4aS,8aR)-N-methyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
(3S,4aS,8aR)-N-methyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide has a molecular weight of 342.42 g/mol, XLogP of -0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aR)-N-methyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 124809038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).