2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N,N-dicyclohexylacetamide

C33H37N3OS — CID 3128542

IUPAC2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N,N-dicyclohexylacetamide
SMILESCc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)N(C3CCCCC3)C3CCCCC3)n2)cc1
InChIInChI=1S/C33H37N3OS/c1-24-17-19-26(20-18-24)31-21-29(25-11-5-2-6-12-25)30(22-34)33(35-31)38-23-32(37)36(27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2,5-6,11-12,17-21,27-28H,3-4,7-10,13-16,23H2,1H3
InChIKeyUOCYXOUPROACSO-UHFFFAOYSA-N
MW523.75 g/mol
LogP8.18
Rot. Bonds7

About 2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N,N-dicyclohexylacetamide

2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N,N-dicyclohexylacetamide (PubChem CID 3128542) has the molecular formula C33H37N3OS and a molecular weight of 523.75 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N,N-dicyclohexylacetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N,N-dicyclohexylacetamide
PubChem CID3128542
Molecular FormulaC33H37N3OS
Molecular Weight523.75 g/mol
Exact Mass523.27
IUPAC Name2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N,N-dicyclohexylacetamide
SMILESCc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)N(C3CCCCC3)C3CCCCC3)n2)cc1
InChIInChI=1S/C33H37N3OS/c1-24-17-19-26(20-18-24)31-21-29(25-11-5-2-6-12-25)30(22-34)33(35-31)38-23-32(37)36(27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2,5-6,11-12,17-21,27-28H,3-4,7-10,13-16,23H2,1H3
InChIKeyUOCYXOUPROACSO-UHFFFAOYSA-N
XLogP8.18
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.75
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N,N-dicyclohexylacetamide?
The IUPAC name of 2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N,N-dicyclohexylacetamide (CID 3128542) is 2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N,N-dicyclohexylacetamide.
What is the SMILES notation for 2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N,N-dicyclohexylacetamide?
The canonical SMILES for 2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N,N-dicyclohexylacetamide is Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)N(C3CCCCC3)C3CCCCC3)n2)cc1.
What is the InChIKey of 2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N,N-dicyclohexylacetamide?
The InChIKey is UOCYXOUPROACSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3OS/c1-24-17-19-26(20-18-24)31-21-29(25-11-5-2-6-12-25)30(22-34)33(35-31)38-23-32(37)36(27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2,5-6,11-12,17-21,27-28H,3-4,7-10,13-16,23H2,1H3.
What are the key properties of 2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N,N-dicyclohexylacetamide?
2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N,N-dicyclohexylacetamide has a molecular weight of 523.75 g/mol, XLogP of 8.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N,N-dicyclohexylacetamide is sourced from PubChem (CID 3128542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).