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-octylacetamide

C21H33N5O2S — CID 16859055

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-octylacetamide
SMILESCCCCCCCCNC(=O)CC1CSc2nc3c(cnn3C(C)(C)C)c(=O)n21
InChIInChI=1S/C21H33N5O2S/c1-5-6-7-8-9-10-11-22-17(27)12-15-14-29-20-24-18-16(19(28)25(15)20)13-23-26(18)21(2,3)4/h13,15H,5-12,14H2,1-4H3,(H,22,27)
InChIKeyCPYFCCSZKCHDMB-UHFFFAOYSA-N
MW419.60 g/mol
LogP3.86
Rot. Bonds9

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-octylacetamide

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-octylacetamide (PubChem CID 16859055) has the molecular formula C21H33N5O2S and a molecular weight of 419.60 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-octylacetamide.

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-octylacetamide
PubChem CID16859055
Molecular FormulaC21H33N5O2S
Molecular Weight419.60 g/mol
Exact Mass419.24
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-octylacetamide
SMILESCCCCCCCCNC(=O)CC1CSc2nc3c(cnn3C(C)(C)C)c(=O)n21
InChIInChI=1S/C21H33N5O2S/c1-5-6-7-8-9-10-11-22-17(27)12-15-14-29-20-24-18-16(19(28)25(15)20)13-23-26(18)21(2,3)4/h13,15H,5-12,14H2,1-4H3,(H,22,27)
InChIKeyCPYFCCSZKCHDMB-UHFFFAOYSA-N
XLogP3.86
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.60
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-octylacetamide with MolForge

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Launch Full Analysis

Related Compounds

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
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]-N-octylacetamide
CID 16860155
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
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-cyanoethyl)-N-methylacetamide
CID 16858887
ethyl 1-[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]piperidine-3-carboxylate
CID 16858862
2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 16860237
ethyl 2-[[2-(6,7-dimethyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]acetate
CID 16869007
N-(2-morpholin-4-ylethyl)-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]acetamide
CID 30607859
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
N-butyl-2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-phenylacetamide
CID 16860275
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-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 16860226

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-octylacetamide?
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-octylacetamide (CID 16859055) 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-octylacetamide.
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-octylacetamide?
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-octylacetamide is CCCCCCCCNC(=O)CC1CSc2nc3c(cnn3C(C)(C)C)c(=O)n21.
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-octylacetamide?
The InChIKey is CPYFCCSZKCHDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2S/c1-5-6-7-8-9-10-11-22-17(27)12-15-14-29-20-24-18-16(19(28)25(15)20)13-23-26(18)21(2,3)4/h13,15H,5-12,14H2,1-4H3,(H,22,27).
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-octylacetamide?
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-octylacetamide has a molecular weight of 419.60 g/mol, XLogP of 3.86, 9 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-octylacetamide is sourced from PubChem (CID 16859055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).