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

C13H14N4OS — CID 5297363

IUPAC2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide
SMILESN#Cc1cc2c(nc1SCC(N)=O)C1CCN2CC1
InChIInChI=1S/C13H14N4OS/c14-6-9-5-10-12(8-1-3-17(10)4-2-8)16-13(9)19-7-11(15)18/h5,8H,1-4,7H2,(H2,15,18)
InChIKeyZBELTDRLCCJILX-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.23
Rot. Bonds3

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

2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide (PubChem CID 5297363) has the molecular formula C13H14N4OS and a molecular weight of 274.35 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]acetamide.

Molecular Properties

Compound Name2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide
PubChem CID5297363
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide
SMILESN#Cc1cc2c(nc1SCC(N)=O)C1CCN2CC1
InChIInChI=1S/C13H14N4OS/c14-6-9-5-10-12(8-1-3-17(10)4-2-8)16-13(9)19-7-11(15)18/h5,8H,1-4,7H2,(H2,15,18)
InChIKeyZBELTDRLCCJILX-UHFFFAOYSA-N
XLogP1.23
TPSA83.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-((7-Cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)thio)-N-(4-(trifluoromethyl)phenyl)acetamide
CID 5297519
N-(4-chlorophenyl)-2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]acetamide
CID 666682
2-({4-cyano-1,6-diazatricyclo[6.2.2.0^{2,7}]dodeca-2(7),3,5-trien-5-yl}sulfanyl)-N-(3,5-dichlorophenyl)acetamide
CID 1006302
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 1006305
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-(3-cyanophenyl)acetamide
CID 5299230
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 5299540
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 5297365
N-(3-chloro-4-fluorophenyl)-2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]acetamide
CID 5299545
6-[(2-fluorobenzyl)sulfanyl]-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile
CID 5299547
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-(4-fluorobenzyl)acetamide
CID 5299997
5-(3,3-Dimethyl-2-oxobutyl)sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 3156252
2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 656288

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]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]acetamide (CID 5297363) is 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]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]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]acetamide is N#Cc1cc2c(nc1SCC(N)=O)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]acetamide?
The InChIKey is ZBELTDRLCCJILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c14-6-9-5-10-12(8-1-3-17(10)4-2-8)16-13(9)19-7-11(15)18/h5,8H,1-4,7H2,(H2,15,18).
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]acetamide?
2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide has a molecular weight of 274.35 g/mol, XLogP of 1.23, 3 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]acetamide is sourced from PubChem (CID 5297363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).