2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide

C16H16N4O3S — CID 753337

IUPAC2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide
SMILESCC1(C)Cc2nc3sc4c(=O)n(CC(N)=O)cnc4c3cc2CO1
InChIInChI=1S/C16H16N4O3S/c1-16(2)4-10-8(6-23-16)3-9-12-13(24-14(9)19-10)15(22)20(7-18-12)5-11(17)21/h3,7H,4-6H2,1-2H3,(H2,17,21)
InChIKeyBORBXYQXXUVYGY-UHFFFAOYSA-N
MW344.40 g/mol
LogP1.34
Rot. Bonds2

About 2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide

2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide (PubChem CID 753337) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide.

Molecular Properties

Compound Name2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide
PubChem CID753337
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide
SMILESCC1(C)Cc2nc3sc4c(=O)n(CC(N)=O)cnc4c3cc2CO1
InChIInChI=1S/C16H16N4O3S/c1-16(2)4-10-8(6-23-16)3-9-12-13(24-14(9)19-10)15(22)20(7-18-12)5-11(17)21/h3,7H,4-6H2,1-2H3,(H2,17,21)
InChIKeyBORBXYQXXUVYGY-UHFFFAOYSA-N
XLogP1.34
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide?
The IUPAC name of 2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide (CID 753337) is 2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide.
What is the SMILES notation for 2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide?
The canonical SMILES for 2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide is CC1(C)Cc2nc3sc4c(=O)n(CC(N)=O)cnc4c3cc2CO1.
What is the InChIKey of 2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide?
The InChIKey is BORBXYQXXUVYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-16(2)4-10-8(6-23-16)3-9-12-13(24-14(9)19-10)15(22)20(7-18-12)5-11(17)21/h3,7H,4-6H2,1-2H3,(H2,17,21).
What are the key properties of 2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide?
2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide has a molecular weight of 344.40 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide is sourced from PubChem (CID 753337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).