N-tert-butyl-2-(4,12-dimethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide

C16H20N4O2S — CID 16669683

IUPACN-tert-butyl-2-(4,12-dimethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
SMILESCc1cc2c(cc3c(=O)n(CC(=O)NC(C)(C)C)nc(C)n32)s1
InChIInChI=1S/C16H20N4O2S/c1-9-6-11-13(23-9)7-12-15(22)19(18-10(2)20(11)12)8-14(21)17-16(3,4)5/h6-7H,8H2,1-5H3,(H,17,21)
InChIKeyUWCHFUHDQRVUIO-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.24
Rot. Bonds2

About N-tert-butyl-2-(4,12-dimethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide

N-tert-butyl-2-(4,12-dimethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide (PubChem CID 16669683) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-tert-butyl-2-(4,12-dimethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(4,12-dimethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
PubChem CID16669683
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC NameN-tert-butyl-2-(4,12-dimethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
SMILESCc1cc2c(cc3c(=O)n(CC(=O)NC(C)(C)C)nc(C)n32)s1
InChIInChI=1S/C16H20N4O2S/c1-9-6-11-13(23-9)7-12-15(22)19(18-10(2)20(11)12)8-14(21)17-16(3,4)5/h6-7H,8H2,1-5H3,(H,17,21)
InChIKeyUWCHFUHDQRVUIO-UHFFFAOYSA-N
XLogP2.24
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(4,12-dimethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide?
The IUPAC name of N-tert-butyl-2-(4,12-dimethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide (CID 16669683) is N-tert-butyl-2-(4,12-dimethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide.
What is the SMILES notation for N-tert-butyl-2-(4,12-dimethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide?
The canonical SMILES for N-tert-butyl-2-(4,12-dimethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide is Cc1cc2c(cc3c(=O)n(CC(=O)NC(C)(C)C)nc(C)n32)s1.
What is the InChIKey of N-tert-butyl-2-(4,12-dimethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide?
The InChIKey is UWCHFUHDQRVUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-9-6-11-13(23-9)7-12-15(22)19(18-10(2)20(11)12)8-14(21)17-16(3,4)5/h6-7H,8H2,1-5H3,(H,17,21).
What are the key properties of N-tert-butyl-2-(4,12-dimethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide?
N-tert-butyl-2-(4,12-dimethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide has a molecular weight of 332.43 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(4,12-dimethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide is sourced from PubChem (CID 16669683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).