2-(6-tert-butyl-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

C20H23N5O2S — CID 16858956

IUPAC2-(6-tert-butyl-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
SMILESCc1cccc(NC(=O)CC2CSc3nc4c(cnn4C(C)(C)C)c(=O)n32)c1
InChIInChI=1S/C20H23N5O2S/c1-12-6-5-7-13(8-12)22-16(26)9-14-11-28-19-23-17-15(18(27)24(14)19)10-21-25(17)20(2,3)4/h5-8,10,14H,9,11H2,1-4H3,(H,22,26)
InChIKeyDAVOOHSRMIWPSE-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.33
Rot. Bonds3

About 2-(6-tert-butyl-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

2-(6-tert-butyl-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 (PubChem CID 16858956) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-(6-tert-butyl-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.

Molecular Properties

Compound Name2-(6-tert-butyl-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
PubChem CID16858956
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name2-(6-tert-butyl-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
SMILESCc1cccc(NC(=O)CC2CSc3nc4c(cnn4C(C)(C)C)c(=O)n32)c1
InChIInChI=1S/C20H23N5O2S/c1-12-6-5-7-13(8-12)22-16(26)9-14-11-28-19-23-17-15(18(27)24(14)19)10-21-25(17)20(2,3)4/h5-8,10,14H,9,11H2,1-4H3,(H,22,26)
InChIKeyDAVOOHSRMIWPSE-UHFFFAOYSA-N
XLogP3.33
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(6-tert-butyl-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-(2,6-dimethylphenyl)acetamide
CID 16859010
N-(4-acetylphenyl)-2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide
CID 16858987
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
methyl 4-[[2-(6-tert-butyl-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 16858990
ethyl 2-[[2-(6-tert-butyl-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 16858902
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-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-[2-(diethylamino)ethyl]acetamide
CID 16858906
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
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
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-(3-bromophenyl)-2-(6-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide
CID 16868114
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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]acetamide
CID 16861021

Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butyl-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?
The IUPAC name of 2-(6-tert-butyl-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 16858956) is 2-(6-tert-butyl-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.
What is the SMILES notation for 2-(6-tert-butyl-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?
The canonical SMILES for 2-(6-tert-butyl-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 is Cc1cccc(NC(=O)CC2CSc3nc4c(cnn4C(C)(C)C)c(=O)n32)c1.
What is the InChIKey of 2-(6-tert-butyl-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?
The InChIKey is DAVOOHSRMIWPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-12-6-5-7-13(8-12)22-16(26)9-14-11-28-19-23-17-15(18(27)24(14)19)10-21-25(17)20(2,3)4/h5-8,10,14H,9,11H2,1-4H3,(H,22,26).
What are the key properties of 2-(6-tert-butyl-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?
2-(6-tert-butyl-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 has a molecular weight of 397.50 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butyl-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 is sourced from PubChem (CID 16858956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).