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

C26H21ClN4O2S — CID 50833234

IUPACN-(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
SMILESCc1ccc(-c2ccc3c(n2)sc2c(=O)n(CC(=O)Nc4ccc(C)c(Cl)c4)cnc23)cc1C
InChIInChI=1S/C26H21ClN4O2S/c1-14-4-6-17(10-16(14)3)21-9-8-19-23-24(34-25(19)30-21)26(33)31(13-28-23)12-22(32)29-18-7-5-15(2)20(27)11-18/h4-11,13H,12H2,1-3H3,(H,29,32)
InChIKeyNPDLGMXSOHVQMU-UHFFFAOYSA-N
MW489.00 g/mol
LogP5.89
Rot. Bonds4

About 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

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 (PubChem CID 50833234) has the molecular formula C26H21ClN4O2S and a molecular weight of 489.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID50833234
Molecular FormulaC26H21ClN4O2S
Molecular Weight489.00 g/mol
Exact Mass488.11
IUPAC NameN-(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
SMILESCc1ccc(-c2ccc3c(n2)sc2c(=O)n(CC(=O)Nc4ccc(C)c(Cl)c4)cnc23)cc1C
InChIInChI=1S/C26H21ClN4O2S/c1-14-4-6-17(10-16(14)3)21-9-8-19-23-24(34-25(19)30-21)26(33)31(13-28-23)12-22(32)29-18-7-5-15(2)20(27)11-18/h4-11,13H,12H2,1-3H3,(H,29,32)
InChIKeyNPDLGMXSOHVQMU-UHFFFAOYSA-N
XLogP5.89
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.00
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2ccc3c(n2)sc2c(=O)n(CC(=O)Nc4ccc(C)c(Cl)c4)cnc23)cc1C.
What is the InChIKey of 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?
The InChIKey is NPDLGMXSOHVQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O2S/c1-14-4-6-17(10-16(14)3)21-9-8-19-23-24(34-25(19)30-21)26(33)31(13-28-23)12-22(32)29-18-7-5-15(2)20(27)11-18/h4-11,13H,12H2,1-3H3,(H,29,32).
What are the key properties of 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?
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 has a molecular weight of 489.00 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50833234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).