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]-N-(3,3,5-trimethylcyclohexyl)acetamide

C26H33N5O2S — CID 16860466

IUPAC2-[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]-N-(3,3,5-trimethylcyclohexyl)acetamide
SMILESCc1ccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)NC2CC(C)CC(C)(C)C2)cc1C
InChIInChI=1S/C26H33N5O2S/c1-15-8-18(12-26(4,5)11-15)28-22(32)10-20-14-34-25-29-23-21(24(33)30(20)25)13-27-31(23)19-7-6-16(2)17(3)9-19/h6-7,9,13,15,18,20H,8,10-12,14H2,1-5H3,(H,28,32)
InChIKeyVPEKGHKJUFYCGM-UHFFFAOYSA-N
MW479.65 g/mol
LogP4.57
Rot. Bonds4

About 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]-N-(3,3,5-trimethylcyclohexyl)acetamide

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]-N-(3,3,5-trimethylcyclohexyl)acetamide (PubChem CID 16860466) has the molecular formula C26H33N5O2S and a molecular weight of 479.65 g/mol. Its IUPAC name is 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]-N-(3,3,5-trimethylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[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]-N-(3,3,5-trimethylcyclohexyl)acetamide
PubChem CID16860466
Molecular FormulaC26H33N5O2S
Molecular Weight479.65 g/mol
Exact Mass479.24
IUPAC Name2-[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]-N-(3,3,5-trimethylcyclohexyl)acetamide
SMILESCc1ccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)NC2CC(C)CC(C)(C)C2)cc1C
InChIInChI=1S/C26H33N5O2S/c1-15-8-18(12-26(4,5)11-15)28-22(32)10-20-14-34-25-29-23-21(24(33)30(20)25)13-27-31(23)19-7-6-16(2)17(3)9-19/h6-7,9,13,15,18,20H,8,10-12,14H2,1-5H3,(H,28,32)
InChIKeyVPEKGHKJUFYCGM-UHFFFAOYSA-N
XLogP4.57
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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]-N-(3,3,5-trimethylcyclohexyl)acetamide with MolForge

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Related Compounds

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]-N-(2-methoxyethyl)acetamide
CID 16860449
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]-N-(3-methyl-2-pyridinyl)acetamide
CID 16860590
ethyl 2-[[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]acetyl]amino]acetate
CID 16860454
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-(4-anilinophenyl)-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 16860615
dimethyl 2-[[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]acetyl]amino]benzene-1,4-dicarboxylate
CID 16860581
N-[2-(3,4-dimethoxyphenyl)ethyl]-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 16860489
2-(5-oxo-7-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-N-(3,3,5-trimethylcyclohexyl)acetamide
CID 16868630
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]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 16860577
2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-cyclododecylacetamide
CID 16859799
N-cyclohexyl-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 16859136
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

Frequently Asked Questions

What is the IUPAC name of 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]-N-(3,3,5-trimethylcyclohexyl)acetamide?
The IUPAC name of 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]-N-(3,3,5-trimethylcyclohexyl)acetamide (CID 16860466) is 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]-N-(3,3,5-trimethylcyclohexyl)acetamide.
What is the SMILES notation for 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]-N-(3,3,5-trimethylcyclohexyl)acetamide?
The canonical SMILES for 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]-N-(3,3,5-trimethylcyclohexyl)acetamide is Cc1ccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)NC2CC(C)CC(C)(C)C2)cc1C.
What is the InChIKey of 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]-N-(3,3,5-trimethylcyclohexyl)acetamide?
The InChIKey is VPEKGHKJUFYCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2S/c1-15-8-18(12-26(4,5)11-15)28-22(32)10-20-14-34-25-29-23-21(24(33)30(20)25)13-27-31(23)19-7-6-16(2)17(3)9-19/h6-7,9,13,15,18,20H,8,10-12,14H2,1-5H3,(H,28,32).
What are the key properties of 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]-N-(3,3,5-trimethylcyclohexyl)acetamide?
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]-N-(3,3,5-trimethylcyclohexyl)acetamide has a molecular weight of 479.65 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-(3,3,5-trimethylcyclohexyl)acetamide is sourced from PubChem (CID 16860466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).