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

C19H16Cl2N4OS — CID 1006305

IUPAC2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
SMILESN#Cc1cc2c(nc1SCC(=O)Nc1cc(Cl)ccc1Cl)C1CCN2CC1
InChIInChI=1S/C19H16Cl2N4OS/c20-13-1-2-14(21)15(8-13)23-17(26)10-27-19-12(9-22)7-16-18(24-19)11-3-5-25(16)6-4-11/h1-2,7-8,11H,3-6,10H2,(H,23,26)
InChIKeyVMFCPKMXXMFGCB-UHFFFAOYSA-N
MW419.34 g/mol
LogP4.69
Rot. Bonds4

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

2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide (PubChem CID 1006305) has the molecular formula C19H16Cl2N4OS and a molecular weight of 419.34 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-(2,5-dichlorophenyl)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-(2,5-dichlorophenyl)acetamide
PubChem CID1006305
Molecular FormulaC19H16Cl2N4OS
Molecular Weight419.34 g/mol
Exact Mass418.04
IUPAC Name2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
SMILESN#Cc1cc2c(nc1SCC(=O)Nc1cc(Cl)ccc1Cl)C1CCN2CC1
InChIInChI=1S/C19H16Cl2N4OS/c20-13-1-2-14(21)15(8-13)23-17(26)10-27-19-12(9-22)7-16-18(24-19)11-3-5-25(16)6-4-11/h1-2,7-8,11H,3-6,10H2,(H,23,26)
InChIKeyVMFCPKMXXMFGCB-UHFFFAOYSA-N
XLogP4.69
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 54.69
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-(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
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-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 5297365
N-(4-chlorophenyl)-2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetamide
CID 660941
N-(3-chloro-4-fluorophenyl)-2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]acetamide
CID 5299545
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-(4-fluorobenzyl)acetamide
CID 5299997
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]acetamide
CID 5297363
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1511521

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-(2,5-dichlorophenyl)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-(2,5-dichlorophenyl)acetamide (CID 1006305) is 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-(2,5-dichlorophenyl)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-(2,5-dichlorophenyl)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-(2,5-dichlorophenyl)acetamide is N#Cc1cc2c(nc1SCC(=O)Nc1cc(Cl)ccc1Cl)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-(2,5-dichlorophenyl)acetamide?
The InChIKey is VMFCPKMXXMFGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4OS/c20-13-1-2-14(21)15(8-13)23-17(26)10-27-19-12(9-22)7-16-18(24-19)11-3-5-25(16)6-4-11/h1-2,7-8,11H,3-6,10H2,(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-(2,5-dichlorophenyl)acetamide?
2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide has a molecular weight of 419.34 g/mol, XLogP of 4.69, 4 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-(2,5-dichlorophenyl)acetamide is sourced from PubChem (CID 1006305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).