N-(4-acetylphenyl)-2-[7,12-dioxo-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide

C22H21N5O5S — CID 53199546

About N-(4-acetylphenyl)-2-[7,12-dioxo-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide

N-(4-acetylphenyl)-2-[7,12-dioxo-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide (PubChem CID 53199546) has the molecular formula C22H21N5O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[7,12-dioxo-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-acetylphenyl)-2-[7,12-dioxo-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
• PubChem CID: 53199546
• Molecular Formula: C22H21N5O5S
• Molecular Weight: 467.51 g/mol
• Exact Mass: 467.13
• IUPAC Name: N-(4-acetylphenyl)-2-[7,12-dioxo-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
• SMILES: CC(=O)c1ccc(NC(=O)Cn2nc3n(CC4CCCO4)c(=O)c4sccc4n3c2=O)cc1
• InChI: InChI=1S/C22H21N5O5S/c1-13(28)14-4-6-15(7-5-14)23-18(29)12-26-22(31)27-17-8-10-33-19(17)20(30)25(21(27)24-26)11-16-3-2-9-32-16/h4-8,10,16H,2-3,9,11-12H2,1H3,(H,23,29)
• InChIKey: UMKZVWZLOCPCSV-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 116.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.51
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[7,12-dioxo-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide?

The IUPAC name of N-(4-acetylphenyl)-2-[7,12-dioxo-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide (CID 53199546) is N-(4-acetylphenyl)-2-[7,12-dioxo-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide.

What is the SMILES notation for N-(4-acetylphenyl)-2-[7,12-dioxo-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide?

The canonical SMILES for N-(4-acetylphenyl)-2-[7,12-dioxo-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide is CC(=O)c1ccc(NC(=O)Cn2nc3n(CC4CCCO4)c(=O)c4sccc4n3c2=O)cc1.

What is the InChIKey of N-(4-acetylphenyl)-2-[7,12-dioxo-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide?

The InChIKey is UMKZVWZLOCPCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5S/c1-13(28)14-4-6-15(7-5-14)23-18(29)12-26-22(31)27-17-8-10-33-19(17)20(30)25(21(27)24-26)11-16-3-2-9-32-16/h4-8,10,16H,2-3,9,11-12H2,1H3,(H,23,29).

What are the key properties of N-(4-acetylphenyl)-2-[7,12-dioxo-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide?

N-(4-acetylphenyl)-2-[7,12-dioxo-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide has a molecular weight of 467.51 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetylphenyl)-2-[7,12-dioxo-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide is sourced from PubChem (CID 53199546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).