2-[[3,5-dicyano-4-ethyl-6-(2H-pyridin-1-yl)-2-pyridinyl]sulfanyl]-2-phenylacetamide

C22H19N5OS — CID 152538477

IUPAC2-[[3,5-dicyano-4-ethyl-6-(2H-pyridin-1-yl)-2-pyridinyl]sulfanyl]-2-phenylacetamide
SMILESCCc1c(C#N)c(SC(C(N)=O)c2ccccc2)nc(N2C=CC=CC2)c1C#N
InChIInChI=1S/C22H19N5OS/c1-2-16-17(13-23)21(27-11-7-4-8-12-27)26-22(18(16)14-24)29-19(20(25)28)15-9-5-3-6-10-15/h3-11,19H,2,12H2,1H3,(H2,25,28)
InChIKeyYLAKZXHRHRUIGR-UHFFFAOYSA-N
MW401.50 g/mol
LogP3.60
Rot. Bonds6

About 2-[[3,5-dicyano-4-ethyl-6-(2H-pyridin-1-yl)-2-pyridinyl]sulfanyl]-2-phenylacetamide

2-[[3,5-dicyano-4-ethyl-6-(2H-pyridin-1-yl)-2-pyridinyl]sulfanyl]-2-phenylacetamide (PubChem CID 152538477) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is 2-[[3,5-dicyano-4-ethyl-6-(2H-pyridin-1-yl)-2-pyridinyl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-[[3,5-dicyano-4-ethyl-6-(2H-pyridin-1-yl)-2-pyridinyl]sulfanyl]-2-phenylacetamide
PubChem CID152538477
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC Name2-[[3,5-dicyano-4-ethyl-6-(2H-pyridin-1-yl)-2-pyridinyl]sulfanyl]-2-phenylacetamide
SMILESCCc1c(C#N)c(SC(C(N)=O)c2ccccc2)nc(N2C=CC=CC2)c1C#N
InChIInChI=1S/C22H19N5OS/c1-2-16-17(13-23)21(27-11-7-4-8-12-27)26-22(18(16)14-24)29-19(20(25)28)15-9-5-3-6-10-15/h3-11,19H,2,12H2,1H3,(H2,25,28)
InChIKeyYLAKZXHRHRUIGR-UHFFFAOYSA-N
XLogP3.60
TPSA106.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dicyano-4-ethyl-6-(2H-pyridin-1-yl)-2-pyridinyl]sulfanyl]-2-phenylacetamide?
The IUPAC name of 2-[[3,5-dicyano-4-ethyl-6-(2H-pyridin-1-yl)-2-pyridinyl]sulfanyl]-2-phenylacetamide (CID 152538477) is 2-[[3,5-dicyano-4-ethyl-6-(2H-pyridin-1-yl)-2-pyridinyl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for 2-[[3,5-dicyano-4-ethyl-6-(2H-pyridin-1-yl)-2-pyridinyl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for 2-[[3,5-dicyano-4-ethyl-6-(2H-pyridin-1-yl)-2-pyridinyl]sulfanyl]-2-phenylacetamide is CCc1c(C#N)c(SC(C(N)=O)c2ccccc2)nc(N2C=CC=CC2)c1C#N.
What is the InChIKey of 2-[[3,5-dicyano-4-ethyl-6-(2H-pyridin-1-yl)-2-pyridinyl]sulfanyl]-2-phenylacetamide?
The InChIKey is YLAKZXHRHRUIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS/c1-2-16-17(13-23)21(27-11-7-4-8-12-27)26-22(18(16)14-24)29-19(20(25)28)15-9-5-3-6-10-15/h3-11,19H,2,12H2,1H3,(H2,25,28).
What are the key properties of 2-[[3,5-dicyano-4-ethyl-6-(2H-pyridin-1-yl)-2-pyridinyl]sulfanyl]-2-phenylacetamide?
2-[[3,5-dicyano-4-ethyl-6-(2H-pyridin-1-yl)-2-pyridinyl]sulfanyl]-2-phenylacetamide has a molecular weight of 401.50 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dicyano-4-ethyl-6-(2H-pyridin-1-yl)-2-pyridinyl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 152538477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).