N-(2,5-difluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide

C16H16F2N2OS — CID 5108870

IUPACN-(2,5-difluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
SMILESO=C(CCSCCc1ccccn1)Nc1cc(F)ccc1F
InChIInChI=1S/C16H16F2N2OS/c17-12-4-5-14(18)15(11-12)20-16(21)7-10-22-9-6-13-3-1-2-8-19-13/h1-5,8,11H,6-7,9-10H2,(H,20,21)
InChIKeyTZSAAUVRTPZXLW-UHFFFAOYSA-N
MW322.38 g/mol
LogP3.66
Rot. Bonds7

About N-(2,5-difluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide

N-(2,5-difluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide (PubChem CID 5108870) has the molecular formula C16H16F2N2OS and a molecular weight of 322.38 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
PubChem CID5108870
Molecular FormulaC16H16F2N2OS
Molecular Weight322.38 g/mol
Exact Mass322.10
IUPAC NameN-(2,5-difluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
SMILESO=C(CCSCCc1ccccn1)Nc1cc(F)ccc1F
InChIInChI=1S/C16H16F2N2OS/c17-12-4-5-14(18)15(11-12)20-16(21)7-10-22-9-6-13-3-1-2-8-19-13/h1-5,8,11H,6-7,9-10H2,(H,20,21)
InChIKeyTZSAAUVRTPZXLW-UHFFFAOYSA-N
XLogP3.66
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2,5-difluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
The IUPAC name of N-(2,5-difluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide (CID 5108870) is N-(2,5-difluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
The canonical SMILES for N-(2,5-difluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide is O=C(CCSCCc1ccccn1)Nc1cc(F)ccc1F.
What is the InChIKey of N-(2,5-difluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
The InChIKey is TZSAAUVRTPZXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2OS/c17-12-4-5-14(18)15(11-12)20-16(21)7-10-22-9-6-13-3-1-2-8-19-13/h1-5,8,11H,6-7,9-10H2,(H,20,21).
What are the key properties of N-(2,5-difluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
N-(2,5-difluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide has a molecular weight of 322.38 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide is sourced from PubChem (CID 5108870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).