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-fluoro-N-methyl-2-phenylacetamide

C39H44FN5O5S — CID 174439964

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-fluoro-N-methyl-2-phenylacetamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CN(C)C(=O)C(F)c2ccccc2)c1
InChIInChI=1S/C39H44FN5O5S/c1-5-6-18-34-41-39(21-12-13-22-39)38(47)45(34)24-28-19-20-31(30(23-28)25-44(4)37(46)35(40)29-14-8-7-9-15-29)32-16-10-11-17-33(32)51(48,49)43-36-26(2)27(3)42-50-36/h7-11,14-17,19-20,23,35,43H,5-6,12-13,18,21-22,24-25H2,1-4H3
InChIKeyANXKOZOPISGNMI-UHFFFAOYSA-N
MW713.88 g/mol
LogP7.67
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-fluoro-N-methyl-2-phenylacetamide

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-fluoro-N-methyl-2-phenylacetamide (PubChem CID 174439964) 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-fluoro-N-methyl-2-phenylacetamide.

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-fluoro-N-methyl-2-phenylacetamide
PubChem CID174439964
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-fluoro-N-methyl-2-phenylacetamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CN(C)C(=O)C(F)c2ccccc2)c1
InChIInChI=1S/C39H44FN5O5S/c1-5-6-18-34-41-39(21-12-13-22-39)38(47)45(34)24-28-19-20-31(30(23-28)25-44(4)37(46)35(40)29-14-8-7-9-15-29)32-16-10-11-17-33(32)51(48,49)43-36-26(2)27(3)42-50-36/h7-11,14-17,19-20,23,35,43H,5-6,12-13,18,21-22,24-25H2,1-4H3
InChIKeyANXKOZOPISGNMI-UHFFFAOYSA-N
XLogP7.67
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 ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-fluoro-N-methyl-2-phenylacetamide?
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-fluoro-N-methyl-2-phenylacetamide (CID 174439964) 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-fluoro-N-methyl-2-phenylacetamide.
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-fluoro-N-methyl-2-phenylacetamide?
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-fluoro-N-methyl-2-phenylacetamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CN(C)C(=O)C(F)c2ccccc2)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-fluoro-N-methyl-2-phenylacetamide?
The InChIKey is ANXKOZOPISGNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44FN5O5S/c1-5-6-18-34-41-39(21-12-13-22-39)38(47)45(34)24-28-19-20-31(30(23-28)25-44(4)37(46)35(40)29-14-8-7-9-15-29)32-16-10-11-17-33(32)51(48,49)43-36-26(2)27(3)42-50-36/h7-11,14-17,19-20,23,35,43H,5-6,12-13,18,21-22,24-25H2,1-4H3.
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-fluoro-N-methyl-2-phenylacetamide?
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-fluoro-N-methyl-2-phenylacetamide has a molecular weight of 713.88 g/mol, XLogP of 7.67, 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-fluoro-N-methyl-2-phenylacetamide is sourced from PubChem (CID 174439964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).