3-[(2-fluorophenyl)methylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide

C16H17FN2OS — CID 5053731

IUPAC3-[(2-fluorophenyl)methylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide
SMILESO=C(CCSCc1ccccc1F)NCc1cccnc1
InChIInChI=1S/C16H17FN2OS/c17-15-6-2-1-5-14(15)12-21-9-7-16(20)19-11-13-4-3-8-18-10-13/h1-6,8,10H,7,9,11-12H2,(H,19,20)
InChIKeyVCFDDSWIXKBKBQ-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.16
Rot. Bonds7

About 3-[(2-fluorophenyl)methylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide

3-[(2-fluorophenyl)methylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 5053731) has the molecular formula C16H17FN2OS and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide
PubChem CID5053731
Molecular FormulaC16H17FN2OS
Molecular Weight304.39 g/mol
Exact Mass304.10
IUPAC Name3-[(2-fluorophenyl)methylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide
SMILESO=C(CCSCc1ccccc1F)NCc1cccnc1
InChIInChI=1S/C16H17FN2OS/c17-15-6-2-1-5-14(15)12-21-9-7-16(20)19-11-13-4-3-8-18-10-13/h1-6,8,10H,7,9,11-12H2,(H,19,20)
InChIKeyVCFDDSWIXKBKBQ-UHFFFAOYSA-N
XLogP3.16
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[(2-fluorophenyl)methylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide (CID 5053731) is 3-[(2-fluorophenyl)methylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide is O=C(CCSCc1ccccc1F)NCc1cccnc1.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is VCFDDSWIXKBKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2OS/c17-15-6-2-1-5-14(15)12-21-9-7-16(20)19-11-13-4-3-8-18-10-13/h1-6,8,10H,7,9,11-12H2,(H,19,20).
What are the key properties of 3-[(2-fluorophenyl)methylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide?
3-[(2-fluorophenyl)methylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 304.39 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 5053731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).