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

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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).