2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]-N-(4-methylphenyl)acetamide

C26H22N4O2S — CID 50833192

IUPAC2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2cnc3c(sc4nc(-c5ccc(C)c(C)c5)ccc43)c2=O)cc1
InChIInChI=1S/C26H22N4O2S/c1-15-4-8-19(9-5-15)28-22(31)13-30-14-27-23-20-10-11-21(18-7-6-16(2)17(3)12-18)29-25(20)33-24(23)26(30)32/h4-12,14H,13H2,1-3H3,(H,28,31)
InChIKeyKCDIUBXAAUISKY-UHFFFAOYSA-N
MW454.56 g/mol
LogP5.24
Rot. Bonds4

About 2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]-N-(4-methylphenyl)acetamide

2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]-N-(4-methylphenyl)acetamide (PubChem CID 50833192) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]-N-(4-methylphenyl)acetamide
PubChem CID50833192
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC Name2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2cnc3c(sc4nc(-c5ccc(C)c(C)c5)ccc43)c2=O)cc1
InChIInChI=1S/C26H22N4O2S/c1-15-4-8-19(9-5-15)28-22(31)13-30-14-27-23-20-10-11-21(18-7-6-16(2)17(3)12-18)29-25(20)33-24(23)26(30)32/h4-12,14H,13H2,1-3H3,(H,28,31)
InChIKeyKCDIUBXAAUISKY-UHFFFAOYSA-N
XLogP5.24
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]-N-(4-methylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-4-methylphenyl)-2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetamide
CID 50833234
N-(2-chloro-4-methylphenyl)-2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetamide
CID 50833267
N-(4-methylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50807174
N-(3,4-dimethoxyphenyl)-2-(6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833803
N-(3-bromophenyl)-2-(6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833835
N-(3-methylsulfanylphenyl)-2-(6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833888
N-(2-chloro-4-methylphenyl)-2-(6-oxo-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 53039180
N-(2-ethoxyphenyl)-2-(6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833864
2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-phenylacetamide
CID 40683074
ethyl 4-[[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetyl]amino]benzoate
CID 50807197
2-(11-methyl-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)-N-phenylacetamide
CID 50807179
N-(2-chloro-4-methylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 27373049

Frequently Asked Questions

What is the IUPAC name of 2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]-N-(4-methylphenyl)acetamide (CID 50833192) is 2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2cnc3c(sc4nc(-c5ccc(C)c(C)c5)ccc43)c2=O)cc1.
What is the InChIKey of 2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is KCDIUBXAAUISKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c1-15-4-8-19(9-5-15)28-22(31)13-30-14-27-23-20-10-11-21(18-7-6-16(2)17(3)12-18)29-25(20)33-24(23)26(30)32/h4-12,14H,13H2,1-3H3,(H,28,31).
What are the key properties of 2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]-N-(4-methylphenyl)acetamide?
2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 454.56 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 50833192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).