2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-cyano-1-phenylpyrazol-5-yl)acetamide

C20H16N6OS — CID 2816571

IUPAC2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-cyano-1-phenylpyrazol-5-yl)acetamide
SMILESCc1cc(C)c(C#N)c(SCC(=O)Nc2c(C#N)cnn2-c2ccccc2)n1
InChIInChI=1S/C20H16N6OS/c1-13-8-14(2)24-20(17(13)10-22)28-12-18(27)25-19-15(9-21)11-23-26(19)16-6-4-3-5-7-16/h3-8,11H,12H2,1-2H3,(H,25,27)
InChIKeyAMXBMZCXOGIOMV-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.36
Rot. Bonds5

About 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-cyano-1-phenylpyrazol-5-yl)acetamide

2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-cyano-1-phenylpyrazol-5-yl)acetamide (PubChem CID 2816571) has the molecular formula C20H16N6OS and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-cyano-1-phenylpyrazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-cyano-1-phenylpyrazol-5-yl)acetamide
PubChem CID2816571
Molecular FormulaC20H16N6OS
Molecular Weight388.46 g/mol
Exact Mass388.11
IUPAC Name2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-cyano-1-phenylpyrazol-5-yl)acetamide
SMILESCc1cc(C)c(C#N)c(SCC(=O)Nc2c(C#N)cnn2-c2ccccc2)n1
InChIInChI=1S/C20H16N6OS/c1-13-8-14(2)24-20(17(13)10-22)28-12-18(27)25-19-15(9-21)11-23-26(19)16-6-4-3-5-7-16/h3-8,11H,12H2,1-2H3,(H,25,27)
InChIKeyAMXBMZCXOGIOMV-UHFFFAOYSA-N
XLogP3.36
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-cyano-1-phenylpyrazol-5-yl)acetamide?
The IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-cyano-1-phenylpyrazol-5-yl)acetamide (CID 2816571) is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-cyano-1-phenylpyrazol-5-yl)acetamide.
What is the SMILES notation for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-cyano-1-phenylpyrazol-5-yl)acetamide?
The canonical SMILES for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-cyano-1-phenylpyrazol-5-yl)acetamide is Cc1cc(C)c(C#N)c(SCC(=O)Nc2c(C#N)cnn2-c2ccccc2)n1.
What is the InChIKey of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-cyano-1-phenylpyrazol-5-yl)acetamide?
The InChIKey is AMXBMZCXOGIOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6OS/c1-13-8-14(2)24-20(17(13)10-22)28-12-18(27)25-19-15(9-21)11-23-26(19)16-6-4-3-5-7-16/h3-8,11H,12H2,1-2H3,(H,25,27).
What are the key properties of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-cyano-1-phenylpyrazol-5-yl)acetamide?
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-cyano-1-phenylpyrazol-5-yl)acetamide has a molecular weight of 388.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-cyano-1-phenylpyrazol-5-yl)acetamide is sourced from PubChem (CID 2816571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).