4-(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-(3,4-dimethylphenyl)benzamide

C26H22N4O2S — CID 46362674

IUPAC4-(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-(3,4-dimethylphenyl)benzamide
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(-c3ccc(C(=O)Nc4ccc(C)c(C)c4)cc3)cnc12
InChIInChI=1S/C26H22N4O2S/c1-14-5-8-19(12-15(14)2)29-24(31)18-6-9-20(10-7-18)30-13-27-22-21-16(3)11-17(4)28-25(21)33-23(22)26(30)32/h5-13H,1-4H3,(H,29,31)
InChIKeyDEFUBXGSZSAWSR-UHFFFAOYSA-N
MW454.56 g/mol
LogP5.48
Rot. Bonds3

About 4-(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-(3,4-dimethylphenyl)benzamide

4-(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-(3,4-dimethylphenyl)benzamide (PubChem CID 46362674) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 4-(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-(3,4-dimethylphenyl)benzamide.

Molecular Properties

Compound Name4-(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-(3,4-dimethylphenyl)benzamide
PubChem CID46362674
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC Name4-(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-(3,4-dimethylphenyl)benzamide
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(-c3ccc(C(=O)Nc4ccc(C)c(C)c4)cc3)cnc12
InChIInChI=1S/C26H22N4O2S/c1-14-5-8-19(12-15(14)2)29-24(31)18-6-9-20(10-7-18)30-13-27-22-21-16(3)11-17(4)28-25(21)33-23(22)26(30)32/h5-13H,1-4H3,(H,29,31)
InChIKeyDEFUBXGSZSAWSR-UHFFFAOYSA-N
XLogP5.48
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(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-(3,4-dimethylphenyl)benzamide with MolForge

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Related Compounds

3-(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-(furan-2-ylmethyl)benzamide
CID 22585584
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
5-(2-chloroethyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 15135816
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-(2-fluoro-5-methylphenyl)acetamide
CID 9455208
11,13-dimethyl-5-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 41142176
13-amino-11-(methylamino)-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 46886169
N-(3,4-dimethylphenyl)-4,6-dimethyl-3-(3-methylbutanoylamino)thieno[2,3-b]pyridine-2-carboxamide
CID 142762735
2-[[5-(4-chlorophenyl)-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-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4532158
13-amino-5-(4-chlorophenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 46886138
3,4-dichloro-N-(3,4-dimethylphenyl)benzamide
CID 677956
(4-chlorophenyl)methyl 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)acetate
CID 27042295
2-(4-chlorophenyl)-N-(3,4-dimethylphenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 53088667

Frequently Asked Questions

What is the IUPAC name of 4-(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-(3,4-dimethylphenyl)benzamide?
The IUPAC name of 4-(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-(3,4-dimethylphenyl)benzamide (CID 46362674) is 4-(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-(3,4-dimethylphenyl)benzamide.
What is the SMILES notation for 4-(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-(3,4-dimethylphenyl)benzamide?
The canonical SMILES for 4-(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-(3,4-dimethylphenyl)benzamide is Cc1cc(C)c2c(n1)sc1c(=O)n(-c3ccc(C(=O)Nc4ccc(C)c(C)c4)cc3)cnc12.
What is the InChIKey of 4-(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-(3,4-dimethylphenyl)benzamide?
The InChIKey is DEFUBXGSZSAWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c1-14-5-8-19(12-15(14)2)29-24(31)18-6-9-20(10-7-18)30-13-27-22-21-16(3)11-17(4)28-25(21)33-23(22)26(30)32/h5-13H,1-4H3,(H,29,31).
What are the key properties of 4-(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-(3,4-dimethylphenyl)benzamide?
4-(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-(3,4-dimethylphenyl)benzamide has a molecular weight of 454.56 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(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-(3,4-dimethylphenyl)benzamide is sourced from PubChem (CID 46362674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).