2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide

C19H20BrN5OS — CID 37407294

IUPAC2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
SMILESN#CCSc1ccccc1NC(=O)CN1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C19H20BrN5OS/c20-15-5-6-18(22-13-15)25-10-8-24(9-11-25)14-19(26)23-16-3-1-2-4-17(16)27-12-7-21/h1-6,13H,8-12,14H2,(H,23,26)
InChIKeyXLWPQPGUUNJFET-UHFFFAOYSA-N
MW446.37 g/mol
LogP3.22
Rot. Bonds6

About 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide

2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide (PubChem CID 37407294) has the molecular formula C19H20BrN5OS and a molecular weight of 446.37 g/mol. Its IUPAC name is 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
PubChem CID37407294
Molecular FormulaC19H20BrN5OS
Molecular Weight446.37 g/mol
Exact Mass445.06
IUPAC Name2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
SMILESN#CCSc1ccccc1NC(=O)CN1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C19H20BrN5OS/c20-15-5-6-18(22-13-15)25-10-8-24(9-11-25)14-19(26)23-16-3-1-2-4-17(16)27-12-7-21/h1-6,13H,8-12,14H2,(H,23,26)
InChIKeyXLWPQPGUUNJFET-UHFFFAOYSA-N
XLogP3.22
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(cyanomethylsulfanyl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 8546249
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 8703950
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 29157908
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetamide
CID 8691580
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetamide
CID 9300467
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-(4-chlorophenyl)acetamide
CID 37406520
3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 37408899
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 2682247
N-benzyl-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-4-carboxamide
CID 26666155
2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 35919099
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetamide
CID 78818249
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 37406824

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide (CID 37407294) is 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide is N#CCSc1ccccc1NC(=O)CN1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
The InChIKey is XLWPQPGUUNJFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5OS/c20-15-5-6-18(22-13-15)25-10-8-24(9-11-25)14-19(26)23-16-3-1-2-4-17(16)27-12-7-21/h1-6,13H,8-12,14H2,(H,23,26).
What are the key properties of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide has a molecular weight of 446.37 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 37407294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).