N-cyclohexyl-2-[4,6-dioxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide

C22H26N4O4S — CID 93065903

About N-cyclohexyl-2-[4,6-dioxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide

N-cyclohexyl-2-[4,6-dioxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide (PubChem CID 93065903) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-cyclohexyl-2-[4,6-dioxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[4,6-dioxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide
• PubChem CID: 93065903
• Molecular Formula: C22H26N4O4S
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.17
• IUPAC Name: N-cyclohexyl-2-[4,6-dioxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide
• SMILES: O=C(Cn1c(=O)n(C[C@H]2CCCO2)c(=O)c2sc3ncccc3c21)NC1CCCCC1
• InChI: InChI=1S/C22H26N4O4S/c27-17(24-14-6-2-1-3-7-14)13-25-18-16-9-4-10-23-20(16)31-19(18)21(28)26(22(25)29)12-15-8-5-11-30-15/h4,9-10,14-15H,1-3,5-8,11-13H2,(H,24,27)/t15-/m1/s1
• InChIKey: UOZJVGGXPNQTAD-OAHLLOKOSA-N
• XLogP: 2.40
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[4,6-dioxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide?

The IUPAC name of N-cyclohexyl-2-[4,6-dioxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide (CID 93065903) is N-cyclohexyl-2-[4,6-dioxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide.

What is the SMILES notation for N-cyclohexyl-2-[4,6-dioxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide?

The canonical SMILES for N-cyclohexyl-2-[4,6-dioxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide is O=C(Cn1c(=O)n(C[C@H]2CCCO2)c(=O)c2sc3ncccc3c21)NC1CCCCC1.

What is the InChIKey of N-cyclohexyl-2-[4,6-dioxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide?

The InChIKey is UOZJVGGXPNQTAD-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26N4O4S/c27-17(24-14-6-2-1-3-7-14)13-25-18-16-9-4-10-23-20(16)31-19(18)21(28)26(22(25)29)12-15-8-5-11-30-15/h4,9-10,14-15H,1-3,5-8,11-13H2,(H,24,27)/t15-/m1/s1.

What are the key properties of N-cyclohexyl-2-[4,6-dioxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide?

N-cyclohexyl-2-[4,6-dioxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide has a molecular weight of 442.54 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[4,6-dioxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide is sourced from PubChem (CID 93065903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).