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-propan-2-ylacetamide

C16H23N5O2S — CID 16858891

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-propan-2-ylacetamide
SMILESCC(C)NC(=O)CC1CSc2nc3c(cnn3C(C)(C)C)c(=O)n21
InChIInChI=1S/C16H23N5O2S/c1-9(2)18-12(22)6-10-8-24-15-19-13-11(14(23)20(10)15)7-17-21(13)16(3,4)5/h7,9-10H,6,8H2,1-5H3,(H,18,22)
InChIKeyHHUBZOJNDGUFPG-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.91
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-propan-2-ylacetamide

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-propan-2-ylacetamide (PubChem CID 16858891) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 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-propan-2-ylacetamide.

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-propan-2-ylacetamide
PubChem CID16858891
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
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-propan-2-ylacetamide
SMILESCC(C)NC(=O)CC1CSc2nc3c(cnn3C(C)(C)C)c(=O)n21
InChIInChI=1S/C16H23N5O2S/c1-9(2)18-12(22)6-10-8-24-15-19-13-11(14(23)20(10)15)7-17-21(13)16(3,4)5/h7,9-10H,6,8H2,1-5H3,(H,18,22)
InChIKeyHHUBZOJNDGUFPG-UHFFFAOYSA-N
XLogP1.91
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.91
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-propan-2-ylacetamide with MolForge

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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
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-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
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-(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-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
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
6-tert-butyl-12-[2-(3,5-dimethylpiperidin-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 16858867
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-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-methylpropyl)acetamide
CID 16860897
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-(4-phenylbutan-2-yl)acetamide
CID 16860946

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-propan-2-ylacetamide?
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-propan-2-ylacetamide (CID 16858891) 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-propan-2-ylacetamide.
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-propan-2-ylacetamide?
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-propan-2-ylacetamide is CC(C)NC(=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-propan-2-ylacetamide?
The InChIKey is HHUBZOJNDGUFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-9(2)18-12(22)6-10-8-24-15-19-13-11(14(23)20(10)15)7-17-21(13)16(3,4)5/h7,9-10H,6,8H2,1-5H3,(H,18,22).
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-propan-2-ylacetamide?
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-propan-2-ylacetamide has a molecular weight of 349.46 g/mol, XLogP of 1.91, 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-propan-2-ylacetamide is sourced from PubChem (CID 16858891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).