10-[2-[butyl(ethyl)amino]ethyl]-N-cyclooctyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C27H42N4O2S — CID 22514709

About 10-[2-[butyl(ethyl)amino]ethyl]-N-cyclooctyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

10-[2-[butyl(ethyl)amino]ethyl]-N-cyclooctyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 22514709) has the molecular formula C27H42N4O2S and a molecular weight of 486.73 g/mol. Its IUPAC name is 10-[2-[butyl(ethyl)amino]ethyl]-N-cyclooctyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: 10-[2-[butyl(ethyl)amino]ethyl]-N-cyclooctyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 22514709
• Molecular Formula: C27H42N4O2S
• Molecular Weight: 486.73 g/mol
• Exact Mass: 486.30
• IUPAC Name: 10-[2-[butyl(ethyl)amino]ethyl]-N-cyclooctyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: CCCCN(CC)CCN1C(=O)c2cc3sccc3n2CC1(C)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C27H42N4O2S/c1-4-6-15-29(5-2)16-17-31-25(32)23-19-24-22(14-18-34-24)30(23)20-27(31,3)26(33)28-21-12-10-8-7-9-11-13-21/h14,18-19,21H,4-13,15-17,20H2,1-3H3,(H,28,33)
• InChIKey: CAJRGJBWVOBYKZ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.73
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 10-[2-[butyl(ethyl)amino]ethyl]-N-cyclooctyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The IUPAC name of 10-[2-[butyl(ethyl)amino]ethyl]-N-cyclooctyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 22514709) is 10-[2-[butyl(ethyl)amino]ethyl]-N-cyclooctyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

What is the SMILES notation for 10-[2-[butyl(ethyl)amino]ethyl]-N-cyclooctyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for 10-[2-[butyl(ethyl)amino]ethyl]-N-cyclooctyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CCCCN(CC)CCN1C(=O)c2cc3sccc3n2CC1(C)C(=O)NC1CCCCCCC1.

What is the InChIKey of 10-[2-[butyl(ethyl)amino]ethyl]-N-cyclooctyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The InChIKey is CAJRGJBWVOBYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O2S/c1-4-6-15-29(5-2)16-17-31-25(32)23-19-24-22(14-18-34-24)30(23)20-27(31,3)26(33)28-21-12-10-8-7-9-11-13-21/h14,18-19,21H,4-13,15-17,20H2,1-3H3,(H,28,33).

What are the key properties of 10-[2-[butyl(ethyl)amino]ethyl]-N-cyclooctyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

10-[2-[butyl(ethyl)amino]ethyl]-N-cyclooctyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 486.73 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-[butyl(ethyl)amino]ethyl]-N-cyclooctyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 22514709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).