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

C25H24BrN3OS — CID 3355833

IUPACN-(4-bromophenyl)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]propanamide
SMILESCC(Sc1nc(C(C)(C)C)cc(-c2ccccc2)c1C#N)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C25H24BrN3OS/c1-16(23(30)28-19-12-10-18(26)11-13-19)31-24-21(15-27)20(17-8-6-5-7-9-17)14-22(29-24)25(2,3)4/h5-14,16H,1-4H3,(H,28,30)
InChIKeyHJOUYAGZEZVNAE-UHFFFAOYSA-N
MW494.46 g/mol
LogP6.80
Rot. Bonds5

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

N-(4-bromophenyl)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]propanamide (PubChem CID 3355833) has the molecular formula C25H24BrN3OS and a molecular weight of 494.46 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]propanamide
PubChem CID3355833
Molecular FormulaC25H24BrN3OS
Molecular Weight494.46 g/mol
Exact Mass493.08
IUPAC NameN-(4-bromophenyl)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]propanamide
SMILESCC(Sc1nc(C(C)(C)C)cc(-c2ccccc2)c1C#N)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C25H24BrN3OS/c1-16(23(30)28-19-12-10-18(26)11-13-19)31-24-21(15-27)20(17-8-6-5-7-9-17)14-22(29-24)25(2,3)4/h5-14,16H,1-4H3,(H,28,30)
InChIKeyHJOUYAGZEZVNAE-UHFFFAOYSA-N
XLogP6.80
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.46
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide
CID 7083919
N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 3123152
N-(4-bromophenyl)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 3165431
(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
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-tert-butyl-4-phenylpyridine-3-carbonitrile
CID 3769407
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 3127704
(2R)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide
CID 40601540
N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanamide
CID 25037068
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 25048922
2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 3126912
(2R)-2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide
CID 99129928

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]propanamide?
The IUPAC name of N-(4-bromophenyl)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]propanamide (CID 3355833) is N-(4-bromophenyl)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]propanamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]propanamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]propanamide is CC(Sc1nc(C(C)(C)C)cc(-c2ccccc2)c1C#N)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]propanamide?
The InChIKey is HJOUYAGZEZVNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3OS/c1-16(23(30)28-19-12-10-18(26)11-13-19)31-24-21(15-27)20(17-8-6-5-7-9-17)14-22(29-24)25(2,3)4/h5-14,16H,1-4H3,(H,28,30).
What are the key properties of N-(4-bromophenyl)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]propanamide?
N-(4-bromophenyl)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]propanamide has a molecular weight of 494.46 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]propanamide is sourced from PubChem (CID 3355833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).