2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-methylacetamide

C17H23N3OS — CID 645496

IUPAC2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-methylacetamide
SMILESCc1cc(C)c(C#N)c(SCC(=O)N(C)C2CCCCC2)n1
InChIInChI=1S/C17H23N3OS/c1-12-9-13(2)19-17(15(12)10-18)22-11-16(21)20(3)14-7-5-4-6-8-14/h9,14H,4-8,11H2,1-3H3
InChIKeyIKSXKCWSTYSRPJ-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.45
Rot. Bonds4

About 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-methylacetamide

2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-methylacetamide (PubChem CID 645496) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-methylacetamide.

Molecular Properties

Compound Name2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-methylacetamide
PubChem CID645496
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-methylacetamide
SMILESCc1cc(C)c(C#N)c(SCC(=O)N(C)C2CCCCC2)n1
InChIInChI=1S/C17H23N3OS/c1-12-9-13(2)19-17(15(12)10-18)22-11-16(21)20(3)14-7-5-4-6-8-14/h9,14H,4-8,11H2,1-3H3
InChIKeyIKSXKCWSTYSRPJ-UHFFFAOYSA-N
XLogP3.45
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-methylacetamide?
The IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-methylacetamide (CID 645496) is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-methylacetamide.
What is the SMILES notation for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-methylacetamide?
The canonical SMILES for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-methylacetamide is Cc1cc(C)c(C#N)c(SCC(=O)N(C)C2CCCCC2)n1.
What is the InChIKey of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-methylacetamide?
The InChIKey is IKSXKCWSTYSRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-12-9-13(2)19-17(15(12)10-18)22-11-16(21)20(3)14-7-5-4-6-8-14/h9,14H,4-8,11H2,1-3H3.
What are the key properties of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-methylacetamide?
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-methylacetamide has a molecular weight of 317.46 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-methylacetamide is sourced from PubChem (CID 645496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).