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-(pyridin-3-ylmethyl)acetamide

C23H22N6O2S — CID 16860709

IUPAC2-[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-(pyridin-3-ylmethyl)acetamide
SMILESCc1ccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)NCc2cccnc2)c(C)c1
InChIInChI=1S/C23H22N6O2S/c1-14-5-6-19(15(2)8-14)29-21-18(12-26-29)22(31)28-17(13-32-23(28)27-21)9-20(30)25-11-16-4-3-7-24-10-16/h3-8,10,12,17H,9,11,13H2,1-2H3,(H,25,30)
InChIKeyKEUJGUMXPRAVRK-UHFFFAOYSA-N
MW446.54 g/mol
LogP2.95
Rot. Bonds5

About 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-(pyridin-3-ylmethyl)acetamide

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-(pyridin-3-ylmethyl)acetamide (PubChem CID 16860709) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is 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-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[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-(pyridin-3-ylmethyl)acetamide
PubChem CID16860709
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC Name2-[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-(pyridin-3-ylmethyl)acetamide
SMILESCc1ccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)NCc2cccnc2)c(C)c1
InChIInChI=1S/C23H22N6O2S/c1-14-5-6-19(15(2)8-14)29-21-18(12-26-29)22(31)28-17(13-32-23(28)27-21)9-20(30)25-11-16-4-3-7-24-10-16/h3-8,10,12,17H,9,11,13H2,1-2H3,(H,25,30)
InChIKeyKEUJGUMXPRAVRK-UHFFFAOYSA-N
XLogP2.95
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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-(pyridin-3-ylmethyl)acetamide with MolForge

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Related Compounds

2-[(12S)-2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 42065511
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-(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
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
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
N-(1,3-benzodioxol-5-ylmethyl)-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 16859356
2-[(3R)-6-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 51511934
6-(2,4-dimethylphenyl)-12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16860660
N-[5-(diethylamino)pentan-2-yl]-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 16860687
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-propylacetamide
CID 16860894
N-[(4-chlorophenyl)methyl]-2-[6-(3,4-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 16860482
N-benzyl-2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16860025

Frequently Asked Questions

What is the IUPAC name of 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-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 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-(pyridin-3-ylmethyl)acetamide (CID 16860709) is 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-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 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-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 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-(pyridin-3-ylmethyl)acetamide is Cc1ccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)NCc2cccnc2)c(C)c1.
What is the InChIKey of 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-(pyridin-3-ylmethyl)acetamide?
The InChIKey is KEUJGUMXPRAVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-14-5-6-19(15(2)8-14)29-21-18(12-26-29)22(31)28-17(13-32-23(28)27-21)9-20(30)25-11-16-4-3-7-24-10-16/h3-8,10,12,17H,9,11,13H2,1-2H3,(H,25,30).
What are the key properties of 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-(pyridin-3-ylmethyl)acetamide?
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-(pyridin-3-ylmethyl)acetamide has a molecular weight of 446.54 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 16860709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).