N-[(4aS,8R,8aS)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide

C14H20N4O4S — CID 97364566

IUPACN-[(4aS,8R,8aS)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide
SMILESCS(=O)(=O)N1C[C@@H]2CCCO[C@@H]2[C@H](NC(=O)c2cnccn2)C1
InChIInChI=1S/C14H20N4O4S/c1-23(20,21)18-8-10-3-2-6-22-13(10)12(9-18)17-14(19)11-7-15-4-5-16-11/h4-5,7,10,12-13H,2-3,6,8-9H2,1H3,(H,17,19)/t10-,12+,13-/m0/s1
InChIKeyNDUPHOKXCKPPLY-UHTWSYAYSA-N
MW340.41 g/mol
LogP-0.35
Rot. Bonds3

About N-[(4aS,8R,8aS)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide

N-[(4aS,8R,8aS)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide (PubChem CID 97364566) has the molecular formula C14H20N4O4S and a molecular weight of 340.41 g/mol. Its IUPAC name is N-[(4aS,8R,8aS)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(4aS,8R,8aS)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide
PubChem CID97364566
Molecular FormulaC14H20N4O4S
Molecular Weight340.41 g/mol
Exact Mass340.12
IUPAC NameN-[(4aS,8R,8aS)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide
SMILESCS(=O)(=O)N1C[C@@H]2CCCO[C@@H]2[C@H](NC(=O)c2cnccn2)C1
InChIInChI=1S/C14H20N4O4S/c1-23(20,21)18-8-10-3-2-6-22-13(10)12(9-18)17-14(19)11-7-15-4-5-16-11/h4-5,7,10,12-13H,2-3,6,8-9H2,1H3,(H,17,19)/t10-,12+,13-/m0/s1
InChIKeyNDUPHOKXCKPPLY-UHTWSYAYSA-N
XLogP-0.35
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,8R,8aS)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(4aS,8R,8aS)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide (CID 97364566) is N-[(4aS,8R,8aS)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(4aS,8R,8aS)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(4aS,8R,8aS)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide is CS(=O)(=O)N1C[C@@H]2CCCO[C@@H]2[C@H](NC(=O)c2cnccn2)C1.
What is the InChIKey of N-[(4aS,8R,8aS)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide?
The InChIKey is NDUPHOKXCKPPLY-UHTWSYAYSA-N. The full InChI is InChI=1S/C14H20N4O4S/c1-23(20,21)18-8-10-3-2-6-22-13(10)12(9-18)17-14(19)11-7-15-4-5-16-11/h4-5,7,10,12-13H,2-3,6,8-9H2,1H3,(H,17,19)/t10-,12+,13-/m0/s1.
What are the key properties of N-[(4aS,8R,8aS)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide?
N-[(4aS,8R,8aS)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide has a molecular weight of 340.41 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,8R,8aS)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 97364566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).