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-methylbenzamide

C38H42FN5O5S — CID 22574621

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-methylbenzamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CN(C)C(=O)c2ccccc2F)c1
InChIInChI=1S/C38H42FN5O5S/c1-5-6-17-34-40-38(20-11-12-21-38)37(46)44(34)23-27-18-19-29(28(22-27)24-43(4)36(45)31-14-7-9-15-32(31)39)30-13-8-10-16-33(30)50(47,48)42-35-25(2)26(3)41-49-35/h7-10,13-16,18-19,22,42H,5-6,11-12,17,20-21,23-24H2,1-4H3
InChIKeyYHFCBJSHJJTXHJ-UHFFFAOYSA-N
MW699.85 g/mol
LogP7.41
Rot. Bonds12

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-methylbenzamide

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-methylbenzamide (PubChem CID 22574621) has the molecular formula C38H42FN5O5S and a molecular weight of 699.85 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-methylbenzamide.

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-methylbenzamide
PubChem CID22574621
Molecular FormulaC38H42FN5O5S
Molecular Weight699.85 g/mol
Exact Mass699.29
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-methylbenzamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CN(C)C(=O)c2ccccc2F)c1
InChIInChI=1S/C38H42FN5O5S/c1-5-6-17-34-40-38(20-11-12-21-38)37(46)44(34)23-27-18-19-29(28(22-27)24-43(4)36(45)31-14-7-9-15-32(31)39)30-13-8-10-16-33(30)50(47,48)42-35-25(2)26(3)41-49-35/h7-10,13-16,18-19,22,42H,5-6,11-12,17,20-21,23-24H2,1-4H3
InChIKeyYHFCBJSHJJTXHJ-UHFFFAOYSA-N
XLogP7.41
TPSA125.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.85
LogP ≤ 57.41
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-methylbenzamide?
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-methylbenzamide (CID 22574621) 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-methylbenzamide.
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-methylbenzamide?
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-methylbenzamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CN(C)C(=O)c2ccccc2F)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-methylbenzamide?
The InChIKey is YHFCBJSHJJTXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42FN5O5S/c1-5-6-17-34-40-38(20-11-12-21-38)37(46)44(34)23-27-18-19-29(28(22-27)24-43(4)36(45)31-14-7-9-15-32(31)39)30-13-8-10-16-33(30)50(47,48)42-35-25(2)26(3)41-49-35/h7-10,13-16,18-19,22,42H,5-6,11-12,17,20-21,23-24H2,1-4H3.
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-methylbenzamide?
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-methylbenzamide has a molecular weight of 699.85 g/mol, XLogP of 7.41, 12 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-methylbenzamide is sourced from PubChem (CID 22574621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).