N-benzyl-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

C21H18FN3O2S — CID 3729412

IUPACN-benzyl-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESN#CC1=C(SCC(=O)NCc2ccccc2)NC(=O)CC1c1ccccc1F
InChIInChI=1S/C21H18FN3O2S/c22-18-9-5-4-8-15(18)16-10-19(26)25-21(17(16)11-23)28-13-20(27)24-12-14-6-2-1-3-7-14/h1-9,16H,10,12-13H2,(H,24,27)(H,25,26)
InChIKeyFAYNJIXUQKFUCS-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.21
Rot. Bonds6

About N-benzyl-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

N-benzyl-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 3729412) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is N-benzyl-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
PubChem CID3729412
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC NameN-benzyl-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESN#CC1=C(SCC(=O)NCc2ccccc2)NC(=O)CC1c1ccccc1F
InChIInChI=1S/C21H18FN3O2S/c22-18-9-5-4-8-15(18)16-10-19(26)25-21(17(16)11-23)28-13-20(27)24-12-14-6-2-1-3-7-14/h1-9,16H,10,12-13H2,(H,24,27)(H,25,26)
InChIKeyFAYNJIXUQKFUCS-UHFFFAOYSA-N
XLogP3.21
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 3729412) is N-benzyl-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is N#CC1=C(SCC(=O)NCc2ccccc2)NC(=O)CC1c1ccccc1F.
What is the InChIKey of N-benzyl-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The InChIKey is FAYNJIXUQKFUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c22-18-9-5-4-8-15(18)16-10-19(26)25-21(17(16)11-23)28-13-20(27)24-12-14-6-2-1-3-7-14/h1-9,16H,10,12-13H2,(H,24,27)(H,25,26).
What are the key properties of N-benzyl-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
N-benzyl-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 395.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 3729412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).