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

C26H26N4O4S — CID 660764

IUPAC2-[[13,13-dimethyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3nc4c(cc3c2=O)COC(C)(C)C4)cc1
InChIInChI=1S/C26H26N4O4S/c1-16-6-8-18(9-7-16)30-24(32)20-11-17-14-34-26(2,3)12-21(17)28-23(20)29-25(30)35-15-22(31)27-13-19-5-4-10-33-19/h4-11H,12-15H2,1-3H3,(H,27,31)
InChIKeyAWFIBRMBMOMBSJ-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.94
Rot. Bonds6

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

2-[[13,13-dimethyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 660764) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is 2-[[13,13-dimethyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[13,13-dimethyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID660764
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name2-[[13,13-dimethyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3nc4c(cc3c2=O)COC(C)(C)C4)cc1
InChIInChI=1S/C26H26N4O4S/c1-16-6-8-18(9-7-16)30-24(32)20-11-17-14-34-26(2,3)12-21(17)28-23(20)29-25(30)35-15-22(31)27-13-19-5-4-10-33-19/h4-11H,12-15H2,1-3H3,(H,27,31)
InChIKeyAWFIBRMBMOMBSJ-UHFFFAOYSA-N
XLogP3.94
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[13,13-dimethyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[13,13-dimethyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 660764) is 2-[[13,13-dimethyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[13,13-dimethyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[13,13-dimethyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3nc4c(cc3c2=O)COC(C)(C)C4)cc1.
What is the InChIKey of 2-[[13,13-dimethyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is AWFIBRMBMOMBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-16-6-8-18(9-7-16)30-24(32)20-11-17-14-34-26(2,3)12-21(17)28-23(20)29-25(30)35-15-22(31)27-13-19-5-4-10-33-19/h4-11H,12-15H2,1-3H3,(H,27,31).
What are the key properties of 2-[[13,13-dimethyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[[13,13-dimethyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 490.59 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[13,13-dimethyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 660764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).