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

C25H25N3OS — CID 7083919

IUPAC(2S)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide
SMILESC[C@H](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)/t17-/m0/s1
InChIKeyDTPYHMNZPRRKEO-KRWDZBQOSA-N
MW415.56 g/mol
LogP6.04
Rot. Bonds5

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

(2S)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide (PubChem CID 7083919) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is (2S)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide
PubChem CID7083919
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC Name(2S)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide
SMILESC[C@H](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)/t17-/m0/s1
InChIKeyDTPYHMNZPRRKEO-KRWDZBQOSA-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

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

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Related Compounds

N-(4-bromophenyl)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]propanamide
CID 3355833
(2R)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
CID 40591536
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
CID 3165299
N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 3123152
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 3127704
2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 3126912
N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanamide
CID 25037068
(2R)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide
CID 40601540
N-(4-bromophenyl)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 3165431
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 25048922
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 42981996
2-[[6-(4-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 3165382

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide?
The IUPAC name of (2S)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide (CID 7083919) is (2S)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide?
The canonical SMILES for (2S)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide is C[C@H](Sc1nc(C(C)(C)C)cc(-c2ccccc2)c1C#N)C(=O)Nc1ccccc1.
What is the InChIKey of (2S)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide?
The InChIKey is DTPYHMNZPRRKEO-KRWDZBQOSA-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)/t17-/m0/s1.
What are the key properties of (2S)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide?
(2S)-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 (2S)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 7083919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).