2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide

C25H25N3OS — CID 3166940

IUPAC2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide
SMILESCC(Sc1nc(C(C)(C)C)cc(-c2ccccc2)c1C#N)C(=O)Nc1ccccc1
InChIInChI=1S/C25H25N3OS/c1-17(23(29)27-19-13-9-6-10-14-19)30-24-21(16-26)20(18-11-7-5-8-12-18)15-22(28-24)25(2,3)4/h5-15,17H,1-4H3,(H,27,29)
InChIKeyDTPYHMNZPRRKEO-UHFFFAOYSA-N
MW415.56 g/mol
LogP6.04
Rot. Bonds5

About 2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide

2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide (PubChem CID 3166940) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide
PubChem CID3166940
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC Name2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide
SMILESCC(Sc1nc(C(C)(C)C)cc(-c2ccccc2)c1C#N)C(=O)Nc1ccccc1
InChIInChI=1S/C25H25N3OS/c1-17(23(29)27-19-13-9-6-10-14-19)30-24-21(16-26)20(18-11-7-5-8-12-18)15-22(28-24)25(2,3)4/h5-15,17H,1-4H3,(H,27,29)
InChIKeyDTPYHMNZPRRKEO-UHFFFAOYSA-N
XLogP6.04
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide?
The IUPAC name of 2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide (CID 3166940) is 2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for 2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide?
The canonical SMILES for 2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide is CC(Sc1nc(C(C)(C)C)cc(-c2ccccc2)c1C#N)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide?
The InChIKey is DTPYHMNZPRRKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS/c1-17(23(29)27-19-13-9-6-10-14-19)30-24-21(16-26)20(18-11-7-5-8-12-18)15-22(28-24)25(2,3)4/h5-15,17H,1-4H3,(H,27,29).
What are the key properties of 2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide?
2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide has a molecular weight of 415.56 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 3166940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).