10-(2-methoxyethyl)-13-methyl-5-[(2S)-piperidine-2-carbonyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione

C20H28N4O4S — CID 176505927

About 10-(2-methoxyethyl)-13-methyl-5-[(2S)-piperidine-2-carbonyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione

10-(2-methoxyethyl)-13-methyl-5-[(2S)-piperidine-2-carbonyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione (PubChem CID 176505927) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 10-(2-methoxyethyl)-13-methyl-5-[(2S)-piperidine-2-carbonyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione.

Molecular Properties

• Compound Name: 10-(2-methoxyethyl)-13-methyl-5-[(2S)-piperidine-2-carbonyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
• PubChem CID: 176505927
• Molecular Formula: C20H28N4O4S
• Molecular Weight: 420.54 g/mol
• Exact Mass: 420.18
• IUPAC Name: 10-(2-methoxyethyl)-13-methyl-5-[(2S)-piperidine-2-carbonyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
• SMILES: COCCN1C(=O)CN(C)C(=O)c2c1sc1c2CCN(C(=O)[C@@H]2CCCCN2)C1
• InChI: InChI=1S/C20H28N4O4S/c1-22-12-16(25)24(9-10-28-2)20-17(19(22)27)13-6-8-23(11-15(13)29-20)18(26)14-5-3-4-7-21-14/h14,21H,3-12H2,1-2H3/t14-/m0/s1
• InChIKey: OAECRINXZZAEAP-AWEZNQCLSA-N
• XLogP: 0.84
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.54
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 10-(2-methoxyethyl)-13-methyl-5-[(2S)-piperidine-2-carbonyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?

The IUPAC name of 10-(2-methoxyethyl)-13-methyl-5-[(2S)-piperidine-2-carbonyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione (CID 176505927) is 10-(2-methoxyethyl)-13-methyl-5-[(2S)-piperidine-2-carbonyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione.

What is the SMILES notation for 10-(2-methoxyethyl)-13-methyl-5-[(2S)-piperidine-2-carbonyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?

The canonical SMILES for 10-(2-methoxyethyl)-13-methyl-5-[(2S)-piperidine-2-carbonyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione is COCCN1C(=O)CN(C)C(=O)c2c1sc1c2CCN(C(=O)[C@@H]2CCCCN2)C1.

What is the InChIKey of 10-(2-methoxyethyl)-13-methyl-5-[(2S)-piperidine-2-carbonyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?

The InChIKey is OAECRINXZZAEAP-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-22-12-16(25)24(9-10-28-2)20-17(19(22)27)13-6-8-23(11-15(13)29-20)18(26)14-5-3-4-7-21-14/h14,21H,3-12H2,1-2H3/t14-/m0/s1.

What are the key properties of 10-(2-methoxyethyl)-13-methyl-5-[(2S)-piperidine-2-carbonyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?

10-(2-methoxyethyl)-13-methyl-5-[(2S)-piperidine-2-carbonyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione has a molecular weight of 420.54 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(2-methoxyethyl)-13-methyl-5-[(2S)-piperidine-2-carbonyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione is sourced from PubChem (CID 176505927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).