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]-3-cyano-N-methylbenzamide

C38H40N6O5S — CID 10212133

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]-3-cyano-N-methylbenzamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(N(C)C(=O)c2cccc(C#N)c2)c1
InChIInChI=1S/C38H40N6O5S/c1-5-6-16-34-40-38(19-9-10-20-38)37(46)44(34)24-28-17-18-30(32(22-28)43(4)36(45)29-13-11-12-27(21-29)23-39)31-14-7-8-15-33(31)50(47,48)42-35-25(2)26(3)41-49-35/h7-8,11-15,17-18,21-22,42H,5-6,9-10,16,19-20,24H2,1-4H3
InChIKeyKGULNMZYISTMIP-UHFFFAOYSA-N
MW692.84 g/mol
LogP7.15
Rot. Bonds11

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]-3-cyano-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]-3-cyano-N-methylbenzamide (PubChem CID 10212133) has the molecular formula C38H40N6O5S and a molecular weight of 692.84 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]-3-cyano-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]-3-cyano-N-methylbenzamide
PubChem CID10212133
Molecular FormulaC38H40N6O5S
Molecular Weight692.84 g/mol
Exact Mass692.28
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]-3-cyano-N-methylbenzamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(N(C)C(=O)c2cccc(C#N)c2)c1
InChIInChI=1S/C38H40N6O5S/c1-5-6-16-34-40-38(19-9-10-20-38)37(46)44(34)24-28-17-18-30(32(22-28)43(4)36(45)29-13-11-12-27(21-29)23-39)31-14-7-8-15-33(31)50(47,48)42-35-25(2)26(3)41-49-35/h7-8,11-15,17-18,21-22,42H,5-6,9-10,16,19-20,24H2,1-4H3
InChIKeyKGULNMZYISTMIP-UHFFFAOYSA-N
XLogP7.15
TPSA148.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.84
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-3-cyano-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-ethylphenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 22574784
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethylsulfonylamino)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 22574969
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-propoxyphenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 59102464
ethyl N-[2-[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]ethyl]carbamate
CID 69179977
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
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2,2-trifluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 22574689
N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-N-methylbutanamide
CID 54470438
2-[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(4-chloro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]-N,N-dimethylacetamide
CID 171572204
CID 174043904
CID 174043904
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-fluoro-2-[2-(2-methoxyethoxy)ethyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 178075984
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide
CID 154326911
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(3,3-dimethyl-2-oxopyrrolidin-1-yl)methyl]phenyl]-N-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 22574777

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]-3-cyano-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]-3-cyano-N-methylbenzamide (CID 10212133) 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]-3-cyano-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]-3-cyano-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]-3-cyano-N-methylbenzamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(N(C)C(=O)c2cccc(C#N)c2)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]-3-cyano-N-methylbenzamide?
The InChIKey is KGULNMZYISTMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N6O5S/c1-5-6-16-34-40-38(19-9-10-20-38)37(46)44(34)24-28-17-18-30(32(22-28)43(4)36(45)29-13-11-12-27(21-29)23-39)31-14-7-8-15-33(31)50(47,48)42-35-25(2)26(3)41-49-35/h7-8,11-15,17-18,21-22,42H,5-6,9-10,16,19-20,24H2,1-4H3.
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]-3-cyano-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]-3-cyano-N-methylbenzamide has a molecular weight of 692.84 g/mol, XLogP of 7.15, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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]-3-cyano-N-methylbenzamide is sourced from PubChem (CID 10212133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).