N-(2-bromo-4-pyridinyl)-2-(cyanomethylsulfanyl)-N-(2-pyridin-2-ylethyl)acetamide

C16H15BrN4OS — CID 167986738

IUPACN-(2-bromo-4-pyridinyl)-2-(cyanomethylsulfanyl)-N-(2-pyridin-2-ylethyl)acetamide
SMILESN#CCSCC(=O)N(CCc1ccccn1)c1ccnc(Br)c1
InChIInChI=1S/C16H15BrN4OS/c17-15-11-14(4-8-20-15)21(16(22)12-23-10-6-18)9-5-13-3-1-2-7-19-13/h1-4,7-8,11H,5,9-10,12H2
InChIKeyJXHJWVBENQXCFJ-UHFFFAOYSA-N
MW391.29 g/mol
LogP3.07
Rot. Bonds7

About N-(2-bromo-4-pyridinyl)-2-(cyanomethylsulfanyl)-N-(2-pyridin-2-ylethyl)acetamide

N-(2-bromo-4-pyridinyl)-2-(cyanomethylsulfanyl)-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 167986738) has the molecular formula C16H15BrN4OS and a molecular weight of 391.29 g/mol. Its IUPAC name is N-(2-bromo-4-pyridinyl)-2-(cyanomethylsulfanyl)-N-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-pyridinyl)-2-(cyanomethylsulfanyl)-N-(2-pyridin-2-ylethyl)acetamide
PubChem CID167986738
Molecular FormulaC16H15BrN4OS
Molecular Weight391.29 g/mol
Exact Mass390.01
IUPAC NameN-(2-bromo-4-pyridinyl)-2-(cyanomethylsulfanyl)-N-(2-pyridin-2-ylethyl)acetamide
SMILESN#CCSCC(=O)N(CCc1ccccn1)c1ccnc(Br)c1
InChIInChI=1S/C16H15BrN4OS/c17-15-11-14(4-8-20-15)21(16(22)12-23-10-6-18)9-5-13-3-1-2-7-19-13/h1-4,7-8,11H,5,9-10,12H2
InChIKeyJXHJWVBENQXCFJ-UHFFFAOYSA-N
XLogP3.07
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethylphenyl)-2-phenyl-N-(2-pyridin-2-ylethyl)acetamide
CID 143913137
2-amino-N-(3,4-dimethylphenyl)-2-phenyl-N-(2-pyridin-2-ylethyl)acetamide;hydrochloride
CID 66637635
ethane;N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 143678158
[phosphonomethyl(2-pyridin-2-ylethyl)amino]methylphosphonic acid
CID 15290103
2-cyano-N-methyl-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide
CID 115115934
1-cyano-N-methyl-N-(2-pyridin-2-ylethyl)methanesulfonamide
CID 60677937
6-bromo-N-methyl-N-(2-pyridin-2-ylethyl)pyridin-2-amine
CID 63960883
N-propyl-N-(2-pyridin-2-ylethyl)-2-(pyridin-4-ylmethylsulfanyl)acetamide
CID 49030662
2-amino-5-[methyl(2-pyridin-2-ylethyl)amino]benzamide
CID 61306751
3-bromo-4-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid
CID 82800570
3-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid
CID 102822634
6-bromo-N-methyl-N-(2-pyridin-2-ylethyl)pyridine-3-carboxamide
CID 66463680

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-pyridinyl)-2-(cyanomethylsulfanyl)-N-(2-pyridin-2-ylethyl)acetamide?
The IUPAC name of N-(2-bromo-4-pyridinyl)-2-(cyanomethylsulfanyl)-N-(2-pyridin-2-ylethyl)acetamide (CID 167986738) is N-(2-bromo-4-pyridinyl)-2-(cyanomethylsulfanyl)-N-(2-pyridin-2-ylethyl)acetamide.
What is the SMILES notation for N-(2-bromo-4-pyridinyl)-2-(cyanomethylsulfanyl)-N-(2-pyridin-2-ylethyl)acetamide?
The canonical SMILES for N-(2-bromo-4-pyridinyl)-2-(cyanomethylsulfanyl)-N-(2-pyridin-2-ylethyl)acetamide is N#CCSCC(=O)N(CCc1ccccn1)c1ccnc(Br)c1.
What is the InChIKey of N-(2-bromo-4-pyridinyl)-2-(cyanomethylsulfanyl)-N-(2-pyridin-2-ylethyl)acetamide?
The InChIKey is JXHJWVBENQXCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4OS/c17-15-11-14(4-8-20-15)21(16(22)12-23-10-6-18)9-5-13-3-1-2-7-19-13/h1-4,7-8,11H,5,9-10,12H2.
What are the key properties of N-(2-bromo-4-pyridinyl)-2-(cyanomethylsulfanyl)-N-(2-pyridin-2-ylethyl)acetamide?
N-(2-bromo-4-pyridinyl)-2-(cyanomethylsulfanyl)-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 391.29 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-pyridinyl)-2-(cyanomethylsulfanyl)-N-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 167986738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).