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

C17H22N6O2S — CID 16858887

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-(2-cyanoethyl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)CC1CSc2nc3c(cnn3C(C)(C)C)c(=O)n21
InChIInChI=1S/C17H22N6O2S/c1-17(2,3)23-14-12(9-19-23)15(25)22-11(10-26-16(22)20-14)8-13(24)21(4)7-5-6-18/h9,11H,5,7-8,10H2,1-4H3
InChIKeyBEDSXWKUIVTRBQ-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.76
Rot. Bonds4

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-(2-cyanoethyl)-N-methylacetamide

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 (PubChem CID 16858887) has the molecular formula C17H22N6O2S and a molecular weight of 374.47 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-(2-cyanoethyl)-N-methylacetamide.

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-(2-cyanoethyl)-N-methylacetamide
PubChem CID16858887
Molecular FormulaC17H22N6O2S
Molecular Weight374.47 g/mol
Exact Mass374.15
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-(2-cyanoethyl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)CC1CSc2nc3c(cnn3C(C)(C)C)c(=O)n21
InChIInChI=1S/C17H22N6O2S/c1-17(2,3)23-14-12(9-19-23)15(25)22-11(10-26-16(22)20-14)8-13(24)21(4)7-5-6-18/h9,11H,5,7-8,10H2,1-4H3
InChIKeyBEDSXWKUIVTRBQ-UHFFFAOYSA-N
XLogP1.76
TPSA96.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2-cyanoethyl)-N-methylacetamide 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-(diethylamino)ethyl]acetamide
CID 16858906
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
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-(2,6-dimethylphenyl)acetamide
CID 16859010
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 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
N-cyclohexyl-N-methyl-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 16859077
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-[(12R)-2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetic acid
CID 51696050
N-[2-(diethylamino)ethyl]-2-[(12R)-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 42476877
N-[2-(diethylamino)ethyl]-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 42476880
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-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?
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-(2-cyanoethyl)-N-methylacetamide (CID 16858887) 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-(2-cyanoethyl)-N-methylacetamide.
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-(2-cyanoethyl)-N-methylacetamide?
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-(2-cyanoethyl)-N-methylacetamide is CN(CCC#N)C(=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-(2-cyanoethyl)-N-methylacetamide?
The InChIKey is BEDSXWKUIVTRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2S/c1-17(2,3)23-14-12(9-19-23)15(25)22-11(10-26-16(22)20-14)8-13(24)21(4)7-5-6-18/h9,11H,5,7-8,10H2,1-4H3.
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-(2-cyanoethyl)-N-methylacetamide?
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 has a molecular weight of 374.47 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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-(2-cyanoethyl)-N-methylacetamide is sourced from PubChem (CID 16858887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).