2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide

C20H19FN4OS — CID 5299997

IUPAC2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESN#Cc1cc2c(nc1SCC(=O)NCc1ccc(F)cc1)C1CCN2CC1
InChIInChI=1S/C20H19FN4OS/c21-16-3-1-13(2-4-16)11-23-18(26)12-27-20-15(10-22)9-17-19(24-20)14-5-7-25(17)8-6-14/h1-4,9,14H,5-8,11-12H2,(H,23,26)
InChIKeyYRICNXUHWSJBOY-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.20
Rot. Bonds5

About 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide

2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 5299997) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID5299997
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESN#Cc1cc2c(nc1SCC(=O)NCc1ccc(F)cc1)C1CCN2CC1
InChIInChI=1S/C20H19FN4OS/c21-16-3-1-13(2-4-16)11-23-18(26)12-27-20-15(10-22)9-17-19(24-20)14-5-7-25(17)8-6-14/h1-4,9,14H,5-8,11-12H2,(H,23,26)
InChIKeyYRICNXUHWSJBOY-UHFFFAOYSA-N
XLogP3.20
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 5299997) is 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is N#Cc1cc2c(nc1SCC(=O)NCc1ccc(F)cc1)C1CCN2CC1.
What is the InChIKey of 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is YRICNXUHWSJBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4OS/c21-16-3-1-13(2-4-16)11-23-18(26)12-27-20-15(10-22)9-17-19(24-20)14-5-7-25(17)8-6-14/h1-4,9,14H,5-8,11-12H2,(H,23,26).
What are the key properties of 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 382.46 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 5299997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).