2-(11-acetyl-4-benzyl-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide

C25H28N4O5S — CID 20879369

IUPAC2-(11-acetyl-4-benzyl-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCC(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3CC(=O)NCC2CCCO2)C1
InChIInChI=1S/C25H28N4O5S/c1-16(30)27-10-9-19-20(14-27)35-24-22(19)23(32)28(13-17-6-3-2-4-7-17)25(33)29(24)15-21(31)26-12-18-8-5-11-34-18/h2-4,6-7,18H,5,8-15H2,1H3,(H,26,31)
InChIKeyKYSDNOMHAUMHCD-UHFFFAOYSA-N
MW496.59 g/mol
LogP1.47
Rot. Bonds6

About 2-(11-acetyl-4-benzyl-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide

2-(11-acetyl-4-benzyl-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 20879369) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-(11-acetyl-4-benzyl-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(11-acetyl-4-benzyl-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID20879369
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Name2-(11-acetyl-4-benzyl-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCC(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3CC(=O)NCC2CCCO2)C1
InChIInChI=1S/C25H28N4O5S/c1-16(30)27-10-9-19-20(14-27)35-24-22(19)23(32)28(13-17-6-3-2-4-7-17)25(33)29(24)15-21(31)26-12-18-8-5-11-34-18/h2-4,6-7,18H,5,8-15H2,1H3,(H,26,31)
InChIKeyKYSDNOMHAUMHCD-UHFFFAOYSA-N
XLogP1.47
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(11-acetyl-4-benzyl-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(11-acetyl-4-benzyl-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(11-acetyl-4-benzyl-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide (CID 20879369) is 2-(11-acetyl-4-benzyl-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(11-acetyl-4-benzyl-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(11-acetyl-4-benzyl-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide is CC(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3CC(=O)NCC2CCCO2)C1.
What is the InChIKey of 2-(11-acetyl-4-benzyl-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is KYSDNOMHAUMHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-16(30)27-10-9-19-20(14-27)35-24-22(19)23(32)28(13-17-6-3-2-4-7-17)25(33)29(24)15-21(31)26-12-18-8-5-11-34-18/h2-4,6-7,18H,5,8-15H2,1H3,(H,26,31).
What are the key properties of 2-(11-acetyl-4-benzyl-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide?
2-(11-acetyl-4-benzyl-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 496.59 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-acetyl-4-benzyl-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 20879369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).