2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C16H21N3O3S — CID 2996422

IUPAC2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOCc1cc(C)nc(SCC(=O)NCC2CCCO2)c1C#N
InChIInChI=1S/C16H21N3O3S/c1-11-6-12(9-21-2)14(7-17)16(19-11)23-10-15(20)18-8-13-4-3-5-22-13/h6,13H,3-5,8-10H2,1-2H3,(H,18,20)
InChIKeyUHLIAGTWZMGOMN-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.80
Rot. Bonds7

About 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 2996422) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID2996422
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOCc1cc(C)nc(SCC(=O)NCC2CCCO2)c1C#N
InChIInChI=1S/C16H21N3O3S/c1-11-6-12(9-21-2)14(7-17)16(19-11)23-10-15(20)18-8-13-4-3-5-22-13/h6,13H,3-5,8-10H2,1-2H3,(H,18,20)
InChIKeyUHLIAGTWZMGOMN-UHFFFAOYSA-N
XLogP1.80
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 2996422) is 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is COCc1cc(C)nc(SCC(=O)NCC2CCCO2)c1C#N.
What is the InChIKey of 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is UHLIAGTWZMGOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-11-6-12(9-21-2)14(7-17)16(19-11)23-10-15(20)18-8-13-4-3-5-22-13/h6,13H,3-5,8-10H2,1-2H3,(H,18,20).
What are the key properties of 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 335.43 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 2996422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).