2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide

C19H20F2N4O3S — CID 73452200

IUPAC2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
SMILESO=C(CSC1NNC(Cc2ccccc2)C(=O)N1)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C19H20F2N4O3S/c20-18(21)28-14-8-6-13(7-9-14)22-16(26)11-29-19-23-17(27)15(24-25-19)10-12-4-2-1-3-5-12/h1-9,15,18-19,24-25H,10-11H2,(H,22,26)(H,23,27)
InChIKeyURECRWFXNSCYOJ-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.08
Rot. Bonds8

About 2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide

2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide (PubChem CID 73452200) has the molecular formula C19H20F2N4O3S and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
PubChem CID73452200
Molecular FormulaC19H20F2N4O3S
Molecular Weight422.46 g/mol
Exact Mass422.12
IUPAC Name2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
SMILESO=C(CSC1NNC(Cc2ccccc2)C(=O)N1)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C19H20F2N4O3S/c20-18(21)28-14-8-6-13(7-9-14)22-16(26)11-29-19-23-17(27)15(24-25-19)10-12-4-2-1-3-5-12/h1-9,15,18-19,24-25H,10-11H2,(H,22,26)(H,23,27)
InChIKeyURECRWFXNSCYOJ-UHFFFAOYSA-N
XLogP2.08
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide with MolForge

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Related Compounds

2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 78458113
ethyl 4-[[2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate
CID 73329168
2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 73452185
N-(4-acetylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]acetamide
CID 78458098
N-[4-(difluoromethoxy)phenyl]-3-phenylpropanamide
CID 8502657
2-(4-benzylpiperidin-1-yl)-N-[4-(difluoromethoxy)phenyl]acetamide;hydrochloride
CID 18778024
N-[4-(difluoromethoxy)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 2591517
2-[(1R,4R,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 171147630
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 40524641
2-(2-aminophenyl)sulfanyl-N-[4-(difluoromethoxy)phenyl]acetamide
CID 8554081
N-[4-(difluoromethoxy)phenyl]-2-(3-oxopiperazin-2-yl)acetamide
CID 2987992
3-[(4-benzoylphenyl)methylsulfanyl]-6-benzyl-1,2,4-triazinan-5-one
CID 73263549

Frequently Asked Questions

What is the IUPAC name of 2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide (CID 73452200) is 2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide is O=C(CSC1NNC(Cc2ccccc2)C(=O)N1)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide?
The InChIKey is URECRWFXNSCYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O3S/c20-18(21)28-14-8-6-13(7-9-14)22-16(26)11-29-19-23-17(27)15(24-25-19)10-12-4-2-1-3-5-12/h1-9,15,18-19,24-25H,10-11H2,(H,22,26)(H,23,27).
What are the key properties of 2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide?
2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide has a molecular weight of 422.46 g/mol, XLogP of 2.08, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 73452200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).