2-[[2-(4-bromophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide

C26H26BrN5OS — CID 139434795

About 2-[[2-(4-bromophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide

2-[[2-(4-bromophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide (PubChem CID 139434795) has the molecular formula C26H26BrN5OS and a molecular weight of 536.50 g/mol. Its IUPAC name is 2-[[2-(4-bromophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide.

Molecular Properties

• Compound Name: 2-[[2-(4-bromophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide
• PubChem CID: 139434795
• Molecular Formula: C26H26BrN5OS
• Molecular Weight: 536.50 g/mol
• Exact Mass: 535.10
• IUPAC Name: 2-[[2-(4-bromophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide
• SMILES: CCN1CCC2(CC1)N=C(SCC(=O)Nc1cnc3ccccc3c1)C(c1ccc(Br)cc1)=N2
• InChI: InChI=1S/C26H26BrN5OS/c1-2-32-13-11-26(12-14-32)30-24(18-7-9-20(27)10-8-18)25(31-26)34-17-23(33)29-21-15-19-5-3-4-6-22(19)28-16-21/h3-10,15-16H,2,11-14,17H2,1H3,(H,29,33)
• InChIKey: CDWCGPKCXXWOME-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 69.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.50
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide?

The IUPAC name of 2-[[2-(4-bromophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide (CID 139434795) is 2-[[2-(4-bromophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide.

What is the SMILES notation for 2-[[2-(4-bromophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide?

The canonical SMILES for 2-[[2-(4-bromophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide is CCN1CCC2(CC1)N=C(SCC(=O)Nc1cnc3ccccc3c1)C(c1ccc(Br)cc1)=N2.

What is the InChIKey of 2-[[2-(4-bromophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide?

The InChIKey is CDWCGPKCXXWOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN5OS/c1-2-32-13-11-26(12-14-32)30-24(18-7-9-20(27)10-8-18)25(31-26)34-17-23(33)29-21-15-19-5-3-4-6-22(19)28-16-21/h3-10,15-16H,2,11-14,17H2,1H3,(H,29,33).

What are the key properties of 2-[[2-(4-bromophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide?

2-[[2-(4-bromophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide has a molecular weight of 536.50 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-bromophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide is sourced from PubChem (CID 139434795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).