N-[(2,6-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide

C19H22FNO3S — CID 5053574

IUPACN-[(2,6-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide
SMILESCOc1cccc(OC)c1CNC(=O)CCSCc1ccccc1F
InChIInChI=1S/C19H22FNO3S/c1-23-17-8-5-9-18(24-2)15(17)12-21-19(22)10-11-25-13-14-6-3-4-7-16(14)20/h3-9H,10-13H2,1-2H3,(H,21,22)
InChIKeyMCFPLILXZDGAHF-UHFFFAOYSA-N
MW363.45 g/mol
LogP3.78
Rot. Bonds9

About N-[(2,6-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide

N-[(2,6-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide (PubChem CID 5053574) has the molecular formula C19H22FNO3S and a molecular weight of 363.45 g/mol. Its IUPAC name is N-[(2,6-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-[(2,6-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide
PubChem CID5053574
Molecular FormulaC19H22FNO3S
Molecular Weight363.45 g/mol
Exact Mass363.13
IUPAC NameN-[(2,6-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide
SMILESCOc1cccc(OC)c1CNC(=O)CCSCc1ccccc1F
InChIInChI=1S/C19H22FNO3S/c1-23-17-8-5-9-18(24-2)15(17)12-21-19(22)10-11-25-13-14-6-3-4-7-16(14)20/h3-9H,10-13H2,1-2H3,(H,21,22)
InChIKeyMCFPLILXZDGAHF-UHFFFAOYSA-N
XLogP3.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.78
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-[(2,6-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide?
The IUPAC name of N-[(2,6-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide (CID 5053574) is N-[(2,6-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide.
What is the SMILES notation for N-[(2,6-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide?
The canonical SMILES for N-[(2,6-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide is COc1cccc(OC)c1CNC(=O)CCSCc1ccccc1F.
What is the InChIKey of N-[(2,6-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide?
The InChIKey is MCFPLILXZDGAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO3S/c1-23-17-8-5-9-18(24-2)15(17)12-21-19(22)10-11-25-13-14-6-3-4-7-16(14)20/h3-9H,10-13H2,1-2H3,(H,21,22).
What are the key properties of N-[(2,6-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide?
N-[(2,6-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide has a molecular weight of 363.45 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 5053574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).