N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)-N-methylacetamide

C39H44FN5O5S — CID 22574732

IUPACN-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)-N-methylacetamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CN(C)C(=O)Cc2ccc(F)cc2)c1
InChIInChI=1S/C39H44FN5O5S/c1-5-6-13-35-41-39(20-9-10-21-39)38(47)45(35)24-29-16-19-32(30(22-29)25-44(4)36(46)23-28-14-17-31(40)18-15-28)33-11-7-8-12-34(33)51(48,49)43-37-26(2)27(3)42-50-37/h7-8,11-12,14-19,22,43H,5-6,9-10,13,20-21,23-25H2,1-4H3
InChIKeyIHKBJLRQEFIFLZ-UHFFFAOYSA-N
MW713.88 g/mol
LogP7.34
Rot. Bonds13

About N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)-N-methylacetamide

N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)-N-methylacetamide (PubChem CID 22574732) has the molecular formula C39H44FN5O5S and a molecular weight of 713.88 g/mol. Its IUPAC name is N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)-N-methylacetamide
PubChem CID22574732
Molecular FormulaC39H44FN5O5S
Molecular Weight713.88 g/mol
Exact Mass713.30
IUPAC NameN-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)-N-methylacetamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CN(C)C(=O)Cc2ccc(F)cc2)c1
InChIInChI=1S/C39H44FN5O5S/c1-5-6-13-35-41-39(20-9-10-21-39)38(47)45(35)24-29-16-19-32(30(22-29)25-44(4)36(46)23-28-14-17-31(40)18-15-28)33-11-7-8-12-34(33)51(48,49)43-37-26(2)27(3)42-50-37/h7-8,11-12,14-19,22,43H,5-6,9-10,13,20-21,23-25H2,1-4H3
InChIKeyIHKBJLRQEFIFLZ-UHFFFAOYSA-N
XLogP7.34
TPSA125.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.88
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)-N-methylacetamide?
The IUPAC name of N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)-N-methylacetamide (CID 22574732) is N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)-N-methylacetamide.
What is the SMILES notation for N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)-N-methylacetamide?
The canonical SMILES for N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)-N-methylacetamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CN(C)C(=O)Cc2ccc(F)cc2)c1.
What is the InChIKey of N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)-N-methylacetamide?
The InChIKey is IHKBJLRQEFIFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44FN5O5S/c1-5-6-13-35-41-39(20-9-10-21-39)38(47)45(35)24-29-16-19-32(30(22-29)25-44(4)36(46)23-28-14-17-31(40)18-15-28)33-11-7-8-12-34(33)51(48,49)43-37-26(2)27(3)42-50-37/h7-8,11-12,14-19,22,43H,5-6,9-10,13,20-21,23-25H2,1-4H3.
What are the key properties of N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)-N-methylacetamide?
N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)-N-methylacetamide has a molecular weight of 713.88 g/mol, XLogP of 7.34, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-(4-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 22574732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).