2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-phenylpropanamide

C24H28N4O3S — CID 2956276

IUPAC2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-phenylpropanamide
SMILESCC(Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2)C(=O)Nc1ccccc1
InChIInChI=1S/C24H28N4O3S/c1-16(22(29)26-17-7-5-4-6-8-17)32-23-19(14-25)18-13-24(2,3)31-15-20(18)21(27-23)28-9-11-30-12-10-28/h4-8,16H,9-13,15H2,1-3H3,(H,26,29)
InChIKeyCIWSPXZOMFTVGR-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.76
Rot. Bonds5

About 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-phenylpropanamide

2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-phenylpropanamide (PubChem CID 2956276) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-phenylpropanamide
PubChem CID2956276
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-phenylpropanamide
SMILESCC(Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2)C(=O)Nc1ccccc1
InChIInChI=1S/C24H28N4O3S/c1-16(22(29)26-17-7-5-4-6-8-17)32-23-19(14-25)18-13-24(2,3)31-15-20(18)21(27-23)28-9-11-30-12-10-28/h4-8,16H,9-13,15H2,1-3H3,(H,26,29)
InChIKeyCIWSPXZOMFTVGR-UHFFFAOYSA-N
XLogP3.76
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-phenylpropanamide?
The IUPAC name of 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-phenylpropanamide (CID 2956276) is 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-phenylpropanamide?
The canonical SMILES for 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-phenylpropanamide is CC(Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-phenylpropanamide?
The InChIKey is CIWSPXZOMFTVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-16(22(29)26-17-7-5-4-6-8-17)32-23-19(14-25)18-13-24(2,3)31-15-20(18)21(27-23)28-9-11-30-12-10-28/h4-8,16H,9-13,15H2,1-3H3,(H,26,29).
What are the key properties of 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-phenylpropanamide?
2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-phenylpropanamide has a molecular weight of 452.58 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 2956276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).