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

C22H23N5O4S — CID 95113623

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

N-(2,6-dimethylphenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide (PubChem CID 95113623) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-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-(2,6-dimethylphenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
• PubChem CID: 95113623
• Molecular Formula: C22H23N5O4S
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.15
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
• SMILES: Cc1cccc(C)c1NC(=O)Cn1nc2n(C[C@H]3CCCO3)c(=O)c3sccc3n2c1=O
• InChI: InChI=1S/C22H23N5O4S/c1-13-5-3-6-14(2)18(13)23-17(28)12-26-22(30)27-16-8-10-32-19(16)20(29)25(21(27)24-26)11-15-7-4-9-31-15/h3,5-6,8,10,15H,4,7,9,11-12H2,1-2H3,(H,23,28)/t15-/m1/s1
• InChIKey: UHGHTMITBOTSMD-OAHLLOKOSA-N
• XLogP: 2.31
• TPSA: 99.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-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-(2,6-dimethylphenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide (CID 95113623) is N-(2,6-dimethylphenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-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-(2,6-dimethylphenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-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-(2,6-dimethylphenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide is Cc1cccc(C)c1NC(=O)Cn1nc2n(C[C@H]3CCCO3)c(=O)c3sccc3n2c1=O.

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

The InChIKey is UHGHTMITBOTSMD-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-13-5-3-6-14(2)18(13)23-17(28)12-26-22(30)27-16-8-10-32-19(16)20(29)25(21(27)24-26)11-15-7-4-9-31-15/h3,5-6,8,10,15H,4,7,9,11-12H2,1-2H3,(H,23,28)/t15-/m1/s1.

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

N-(2,6-dimethylphenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-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 453.52 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-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 95113623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).