2-[(6-ethyl-13,13-dimethyl-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide

C23H26N4O4S — CID 3523319

IUPAC2-[(6-ethyl-13,13-dimethyl-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2nc3c(cc2c1=O)COC(C)(C)C3
InChIInChI=1S/C23H26N4O4S/c1-5-27-21(29)17-10-14-12-31-23(2,3)11-18(14)25-20(17)26-22(27)32-13-19(28)24-15-6-8-16(30-4)9-7-15/h6-10H,5,11-13H2,1-4H3,(H,24,28)
InChIKeyHGIZPXBQVTYISD-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.40
Rot. Bonds6

About 2-[(6-ethyl-13,13-dimethyl-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide

2-[(6-ethyl-13,13-dimethyl-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 3523319) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-[(6-ethyl-13,13-dimethyl-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(6-ethyl-13,13-dimethyl-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID3523319
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name2-[(6-ethyl-13,13-dimethyl-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2nc3c(cc2c1=O)COC(C)(C)C3
InChIInChI=1S/C23H26N4O4S/c1-5-27-21(29)17-10-14-12-31-23(2,3)11-18(14)25-20(17)26-22(27)32-13-19(28)24-15-6-8-16(30-4)9-7-15/h6-10H,5,11-13H2,1-4H3,(H,24,28)
InChIKeyHGIZPXBQVTYISD-UHFFFAOYSA-N
XLogP3.40
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(6-ethyl-13,13-dimethyl-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethyl-13,13-dimethyl-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(6-ethyl-13,13-dimethyl-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 3523319) is 2-[(6-ethyl-13,13-dimethyl-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(6-ethyl-13,13-dimethyl-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(6-ethyl-13,13-dimethyl-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2nc3c(cc2c1=O)COC(C)(C)C3.
What is the InChIKey of 2-[(6-ethyl-13,13-dimethyl-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is HGIZPXBQVTYISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-5-27-21(29)17-10-14-12-31-23(2,3)11-18(14)25-20(17)26-22(27)32-13-19(28)24-15-6-8-16(30-4)9-7-15/h6-10H,5,11-13H2,1-4H3,(H,24,28).
What are the key properties of 2-[(6-ethyl-13,13-dimethyl-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[(6-ethyl-13,13-dimethyl-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 454.55 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethyl-13,13-dimethyl-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3523319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).