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

C19H17ClN4OS — CID 666682

IUPACN-(4-chlorophenyl)-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide
SMILESN#Cc1cc2c(nc1SCC(=O)Nc1ccc(Cl)cc1)C1CCN2CC1
InChIInChI=1S/C19H17ClN4OS/c20-14-1-3-15(4-2-14)22-17(25)11-26-19-13(10-21)9-16-18(23-19)12-5-7-24(16)8-6-12/h1-4,9,12H,5-8,11H2,(H,22,25)
InChIKeyPOSSWFZBBZCNKG-UHFFFAOYSA-N
MW384.89 g/mol
LogP4.03
Rot. Bonds4

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

N-(4-chlorophenyl)-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide (PubChem CID 666682) has the molecular formula C19H17ClN4OS and a molecular weight of 384.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide
PubChem CID666682
Molecular FormulaC19H17ClN4OS
Molecular Weight384.89 g/mol
Exact Mass384.08
IUPAC NameN-(4-chlorophenyl)-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide
SMILESN#Cc1cc2c(nc1SCC(=O)Nc1ccc(Cl)cc1)C1CCN2CC1
InChIInChI=1S/C19H17ClN4OS/c20-14-1-3-15(4-2-14)22-17(25)11-26-19-13(10-21)9-16-18(23-19)12-5-7-24(16)8-6-12/h1-4,9,12H,5-8,11H2,(H,22,25)
InChIKeyPOSSWFZBBZCNKG-UHFFFAOYSA-N
XLogP4.03
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-chlorophenyl)-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]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
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
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-4,6-diphenylpyridin-2-yl)thio)acetamide
CID 1744296
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
N-(3-Chlorophenyl)-2-{6,8-dimethyl-2-oxo-1H,2H,3H-pyrido[2,3-B][1,4]thiazin-1-YL}acetamide
CID 20890112
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-(4-fluorobenzyl)acetamide
CID 5299997

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-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 N-(4-chlorophenyl)-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide (CID 666682) is N-(4-chlorophenyl)-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 N-(4-chlorophenyl)-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 N-(4-chlorophenyl)-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(=O)Nc1ccc(Cl)cc1)C1CCN2CC1.
What is the InChIKey of N-(4-chlorophenyl)-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide?
The InChIKey is POSSWFZBBZCNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4OS/c20-14-1-3-15(4-2-14)22-17(25)11-26-19-13(10-21)9-16-18(23-19)12-5-7-24(16)8-6-12/h1-4,9,12H,5-8,11H2,(H,22,25).
What are the key properties of N-(4-chlorophenyl)-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide?
N-(4-chlorophenyl)-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 384.89 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-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 666682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).