N-(5-bromo-2-pyridinyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide

C14H14BrN3OS — CID 3275372

IUPACN-(5-bromo-2-pyridinyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide
SMILESO=C(CSCCc1ccccn1)Nc1ccc(Br)cn1
InChIInChI=1S/C14H14BrN3OS/c15-11-4-5-13(17-9-11)18-14(19)10-20-8-6-12-3-1-2-7-16-12/h1-5,7,9H,6,8,10H2,(H,17,18,19)
InChIKeyKPFNEIGCBRGPDB-UHFFFAOYSA-N
MW352.26 g/mol
LogP3.15
Rot. Bonds6

About N-(5-bromo-2-pyridinyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide

N-(5-bromo-2-pyridinyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide (PubChem CID 3275372) has the molecular formula C14H14BrN3OS and a molecular weight of 352.26 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide
PubChem CID3275372
Molecular FormulaC14H14BrN3OS
Molecular Weight352.26 g/mol
Exact Mass351.00
IUPAC NameN-(5-bromo-2-pyridinyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide
SMILESO=C(CSCCc1ccccn1)Nc1ccc(Br)cn1
InChIInChI=1S/C14H14BrN3OS/c15-11-4-5-13(17-9-11)18-14(19)10-20-8-6-12-3-1-2-7-16-12/h1-5,7,9H,6,8,10H2,(H,17,18,19)
InChIKeyKPFNEIGCBRGPDB-UHFFFAOYSA-N
XLogP3.15
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide (CID 3275372) is N-(5-bromo-2-pyridinyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide is O=C(CSCCc1ccccn1)Nc1ccc(Br)cn1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide?
The InChIKey is KPFNEIGCBRGPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3OS/c15-11-4-5-13(17-9-11)18-14(19)10-20-8-6-12-3-1-2-7-16-12/h1-5,7,9H,6,8,10H2,(H,17,18,19).
What are the key properties of N-(5-bromo-2-pyridinyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide?
N-(5-bromo-2-pyridinyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide has a molecular weight of 352.26 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide is sourced from PubChem (CID 3275372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).