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

C20H17N5OS — CID 5299230

IUPAC2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-(3-cyanophenyl)acetamide
SMILESN#Cc1cccc(NC(=O)CSc2nc3c(cc2C#N)N2CCC3CC2)c1
InChIInChI=1S/C20H17N5OS/c21-10-13-2-1-3-16(8-13)23-18(26)12-27-20-15(11-22)9-17-19(24-20)14-4-6-25(17)7-5-14/h1-3,8-9,14H,4-7,12H2,(H,23,26)
InChIKeyWSFRLYLPFXCSLZ-UHFFFAOYSA-N
MW375.46 g/mol
LogP3.25
Rot. Bonds4

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

2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-(3-cyanophenyl)acetamide (PubChem CID 5299230) has the molecular formula C20H17N5OS and a molecular weight of 375.46 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-(3-cyanophenyl)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-(3-cyanophenyl)acetamide
PubChem CID5299230
Molecular FormulaC20H17N5OS
Molecular Weight375.46 g/mol
Exact Mass375.12
IUPAC Name2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-(3-cyanophenyl)acetamide
SMILESN#Cc1cccc(NC(=O)CSc2nc3c(cc2C#N)N2CCC3CC2)c1
InChIInChI=1S/C20H17N5OS/c21-10-13-2-1-3-16(8-13)23-18(26)12-27-20-15(11-22)9-17-19(24-20)14-4-6-25(17)7-5-14/h1-3,8-9,14H,4-7,12H2,(H,23,26)
InChIKeyWSFRLYLPFXCSLZ-UHFFFAOYSA-N
XLogP3.25
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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
8-Methyl-2-[2-oxo-2-(3-oxo-3,4-dihydro-2H-quinoxalin-1-yl)-ethylsulfanyl]-quinoline-3-carbonitrile
CID 644956
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-fluorophenyl)acetamide
CID 5299540
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]acetamide
CID 5299986
2-(6,8-dimethyl-2-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazin-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 16011699
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 5297365
2-(3-Cyano-quinolin-2-ylsulfanyl)-N-(2-morpholin-4-yl-phenyl)-acetamide
CID 648877
2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 660357
N-(3-chloro-4-fluorophenyl)-2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]acetamide
CID 5299545

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-(3-cyanophenyl)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-(3-cyanophenyl)acetamide (CID 5299230) is 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-(3-cyanophenyl)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-(3-cyanophenyl)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-(3-cyanophenyl)acetamide is N#Cc1cccc(NC(=O)CSc2nc3c(cc2C#N)N2CCC3CC2)c1.
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-(3-cyanophenyl)acetamide?
The InChIKey is WSFRLYLPFXCSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS/c21-10-13-2-1-3-16(8-13)23-18(26)12-27-20-15(11-22)9-17-19(24-20)14-4-6-25(17)7-5-14/h1-3,8-9,14H,4-7,12H2,(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-(3-cyanophenyl)acetamide?
2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-(3-cyanophenyl)acetamide has a molecular weight of 375.46 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-(3-cyanophenyl)acetamide is sourced from PubChem (CID 5299230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).