N-(2,4-dimethylphenyl)-2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide

C24H23N5O2S — CID 16859435

IUPACN-(2,4-dimethylphenyl)-2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
SMILESCc1ccc(NC(=O)CC2CSc3nc4c(cnn4-c4ccccc4C)c(=O)n32)c(C)c1
InChIInChI=1S/C24H23N5O2S/c1-14-8-9-19(16(3)10-14)26-21(30)11-17-13-32-24-27-22-18(23(31)28(17)24)12-25-29(22)20-7-5-4-6-15(20)2/h4-10,12,17H,11,13H2,1-3H3,(H,26,30)
InChIKeyLLUIWVVVGHVOFD-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.18
Rot. Bonds4

About N-(2,4-dimethylphenyl)-2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide

N-(2,4-dimethylphenyl)-2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide (PubChem CID 16859435) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
PubChem CID16859435
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC NameN-(2,4-dimethylphenyl)-2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
SMILESCc1ccc(NC(=O)CC2CSc3nc4c(cnn4-c4ccccc4C)c(=O)n32)c(C)c1
InChIInChI=1S/C24H23N5O2S/c1-14-8-9-19(16(3)10-14)26-21(30)11-17-13-32-24-27-22-18(23(31)28(17)24)12-25-29(22)20-7-5-4-6-15(20)2/h4-10,12,17H,11,13H2,1-3H3,(H,26,30)
InChIKeyLLUIWVVVGHVOFD-UHFFFAOYSA-N
XLogP4.18
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2,4-dimethylphenyl)-2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide with MolForge

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Related Compounds

N-(2-chlorophenyl)-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16860743
2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(3-methylphenyl)acetamide
CID 16860734
N-(2,3-dichlorophenyl)-2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16859425
2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-nitrophenyl)acetamide
CID 16859399
N-(2,5-dimethylphenyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide
CID 16859212
N-(3,4-dimethylphenyl)-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16860786
2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(4-methoxyphenyl)acetamide
CID 16860756
2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-naphthalen-1-ylacetamide
CID 16861001
N-(2-cyano-4-nitrophenyl)-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16860764
N-(2-ethylphenyl)-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16859613
ethyl 4-[[2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzoate
CID 16859418
N-(2-cyanophenyl)-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16859639

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide (CID 16859435) is N-(2,4-dimethylphenyl)-2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide is Cc1ccc(NC(=O)CC2CSc3nc4c(cnn4-c4ccccc4C)c(=O)n32)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?
The InChIKey is LLUIWVVVGHVOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-14-8-9-19(16(3)10-14)26-21(30)11-17-13-32-24-27-22-18(23(31)28(17)24)12-25-29(22)20-7-5-4-6-15(20)2/h4-10,12,17H,11,13H2,1-3H3,(H,26,30).
What are the key properties of N-(2,4-dimethylphenyl)-2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?
N-(2,4-dimethylphenyl)-2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide has a molecular weight of 445.55 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide is sourced from PubChem (CID 16859435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).