2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

C30H35FN4O3S — CID 142070350

About 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 142070350) has the molecular formula C30H35FN4O3S and a molecular weight of 550.70 g/mol. Its IUPAC name is 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

• Compound Name: 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
• PubChem CID: 142070350
• Molecular Formula: C30H35FN4O3S
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.24
• IUPAC Name: 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
• SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccc(OC)cc2SNc2noc(C)c2C)cc1F
• InChI: InChI=1S/C30H35FN4O3S/c1-5-6-9-27-32-30(14-7-8-15-30)29(36)35(27)18-22-11-10-21(16-25(22)31)24-13-12-23(37-4)17-26(24)39-34-28-19(2)20(3)38-33-28/h10-13,16-17H,5-9,14-15,18H2,1-4H3,(H,33,34)
• InChIKey: XFOYBUDGHLJVRU-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 79.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?

The IUPAC name of 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one (CID 142070350) is 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one.

What is the SMILES notation for 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?

The canonical SMILES for 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccc(OC)cc2SNc2noc(C)c2C)cc1F.

What is the InChIKey of 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?

The InChIKey is XFOYBUDGHLJVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O3S/c1-5-6-9-27-32-30(14-7-8-15-30)29(36)35(27)18-22-11-10-21(16-25(22)31)24-13-12-23(37-4)17-26(24)39-34-28-19(2)20(3)38-33-28/h10-13,16-17H,5-9,14-15,18H2,1-4H3,(H,33,34).

What are the key properties of 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?

2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 550.70 g/mol, XLogP of 7.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanyl-4-methoxyphenyl]-2-fluorophenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 142070350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).