2-[(8-tert-butyl-2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide

C26H30FN3OS — CID 22428664

About 2-[(8-tert-butyl-2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide

2-[(8-tert-butyl-2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 22428664) has the molecular formula C26H30FN3OS and a molecular weight of 451.61 g/mol. Its IUPAC name is 2-[(8-tert-butyl-2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8-tert-butyl-2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 22428664
• Molecular Formula: C26H30FN3OS
• Molecular Weight: 451.61 g/mol
• Exact Mass: 451.21
• IUPAC Name: 2-[(8-tert-butyl-2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
• SMILES: CC(C)(C)C1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)cc1)C(c1ccccc1)=N2
• InChI: InChI=1S/C26H30FN3OS/c1-25(2,3)19-13-15-26(16-14-19)29-23(18-7-5-4-6-8-18)24(30-26)32-17-22(31)28-21-11-9-20(27)10-12-21/h4-12,19H,13-17H2,1-3H3,(H,28,31)
• InChIKey: WTSSANBNMWEAMX-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 53.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.61
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(8-tert-butyl-2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[(8-tert-butyl-2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide (CID 22428664) is 2-[(8-tert-butyl-2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[(8-tert-butyl-2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[(8-tert-butyl-2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide is CC(C)(C)C1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)cc1)C(c1ccccc1)=N2.

What is the InChIKey of 2-[(8-tert-butyl-2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?

The InChIKey is WTSSANBNMWEAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3OS/c1-25(2,3)19-13-15-26(16-14-19)29-23(18-7-5-4-6-8-18)24(30-26)32-17-22(31)28-21-11-9-20(27)10-12-21/h4-12,19H,13-17H2,1-3H3,(H,28,31).

What are the key properties of 2-[(8-tert-butyl-2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?

2-[(8-tert-butyl-2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 451.61 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8-tert-butyl-2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 22428664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).