N-[(4-methylphenyl)methyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide

C18H16N4OS2 — CID 22552244

IUPACN-[(4-methylphenyl)methyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide
SMILESCc1ccc(CNC(=O)CSc2nncn3c2cc2sccc23)cc1
InChIInChI=1S/C18H16N4OS2/c1-12-2-4-13(5-3-12)9-19-17(23)10-25-18-15-8-16-14(6-7-24-16)22(15)11-20-21-18/h2-8,11H,9-10H2,1H3,(H,19,23)
InChIKeyHEDTWFJJJRJUIX-UHFFFAOYSA-N
MW368.49 g/mol
LogP3.66
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide

N-[(4-methylphenyl)methyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide (PubChem CID 22552244) has the molecular formula C18H16N4OS2 and a molecular weight of 368.49 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide
PubChem CID22552244
Molecular FormulaC18H16N4OS2
Molecular Weight368.49 g/mol
Exact Mass368.08
IUPAC NameN-[(4-methylphenyl)methyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide
SMILESCc1ccc(CNC(=O)CSc2nncn3c2cc2sccc23)cc1
InChIInChI=1S/C18H16N4OS2/c1-12-2-4-13(5-3-12)9-19-17(23)10-25-18-15-8-16-14(6-7-24-16)22(15)11-20-21-18/h2-8,11H,9-10H2,1H3,(H,19,23)
InChIKeyHEDTWFJJJRJUIX-UHFFFAOYSA-N
XLogP3.66
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4-methylphenyl)methyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide with MolForge

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Related Compounds

N-[2-(4-sulfamoylphenyl)ethyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide
CID 22552242
N-ethyl-N-(3-methylphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide
CID 22552236
2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 20884249
N-(4-ethylphenyl)-2-[(12-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
CID 22552276
N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
CID 6623947
N-[(4-methylphenyl)methyl]-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955116
2-(2,5-dichlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 2536420
N-[(4-fluorophenyl)methyl]-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858774
2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 16858382
2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 136637020
N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7405546
2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 27371669

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide (CID 22552244) is N-[(4-methylphenyl)methyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide is Cc1ccc(CNC(=O)CSc2nncn3c2cc2sccc23)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide?
The InChIKey is HEDTWFJJJRJUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS2/c1-12-2-4-13(5-3-12)9-19-17(23)10-25-18-15-8-16-14(6-7-24-16)22(15)11-20-21-18/h2-8,11H,9-10H2,1H3,(H,19,23).
What are the key properties of N-[(4-methylphenyl)methyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide?
N-[(4-methylphenyl)methyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide has a molecular weight of 368.49 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide is sourced from PubChem (CID 22552244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).