N-(2,6-dimethylphenyl)-2-(4-methyl-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

C26H22N4O2S — CID 50833347

IUPACN-(2,6-dimethylphenyl)-2-(4-methyl-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
SMILESCc1cccc(C)c1NC(=O)Cn1c(C)nc2c(sc3nc(-c4ccccc4)ccc32)c1=O
InChIInChI=1S/C26H22N4O2S/c1-15-8-7-9-16(2)22(15)29-21(31)14-30-17(3)27-23-19-12-13-20(18-10-5-4-6-11-18)28-25(19)33-24(23)26(30)32/h4-13H,14H2,1-3H3,(H,29,31)
InChIKeyRBRZBDVSXGCNDU-UHFFFAOYSA-N
MW454.56 g/mol
LogP5.24
Rot. Bonds4

About N-(2,6-dimethylphenyl)-2-(4-methyl-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

N-(2,6-dimethylphenyl)-2-(4-methyl-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 (PubChem CID 50833347) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-(4-methyl-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.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-(4-methyl-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
PubChem CID50833347
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC NameN-(2,6-dimethylphenyl)-2-(4-methyl-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
SMILESCc1cccc(C)c1NC(=O)Cn1c(C)nc2c(sc3nc(-c4ccccc4)ccc32)c1=O
InChIInChI=1S/C26H22N4O2S/c1-15-8-7-9-16(2)22(15)29-21(31)14-30-17(3)27-23-19-12-13-20(18-10-5-4-6-11-18)28-25(19)33-24(23)26(30)32/h4-13H,14H2,1-3H3,(H,29,31)
InChIKeyRBRZBDVSXGCNDU-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 N-(2,6-dimethylphenyl)-2-(4-methyl-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 with MolForge

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Related Compounds

N-(4-fluorophenyl)-2-(4-methyl-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 50833362
N-(4-ethoxyphenyl)-2-(4-methyl-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 50833779
5-(2-chloroethyl)-4-methyl-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 10043798
2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide
CID 27372598
N-(4-fluorophenyl)-2-(4-methyl-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 50834023
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-(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-(2,6-dimethylphenyl)-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 27373046
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
N-(3,4-dichlorophenyl)-2-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23409533
N-(2,4-dimethylphenyl)-2-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23409130
N-(2-ethylphenyl)-2-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23409185

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-(4-methyl-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?
The IUPAC name of N-(2,6-dimethylphenyl)-2-(4-methyl-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 50833347) is N-(2,6-dimethylphenyl)-2-(4-methyl-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.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-(4-methyl-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?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-(4-methyl-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 is Cc1cccc(C)c1NC(=O)Cn1c(C)nc2c(sc3nc(-c4ccccc4)ccc32)c1=O.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-(4-methyl-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?
The InChIKey is RBRZBDVSXGCNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c1-15-8-7-9-16(2)22(15)29-21(31)14-30-17(3)27-23-19-12-13-20(18-10-5-4-6-11-18)28-25(19)33-24(23)26(30)32/h4-13H,14H2,1-3H3,(H,29,31).
What are the key properties of N-(2,6-dimethylphenyl)-2-(4-methyl-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?
N-(2,6-dimethylphenyl)-2-(4-methyl-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 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 N-(2,6-dimethylphenyl)-2-(4-methyl-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 is sourced from PubChem (CID 50833347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).