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]-3,3-dimethylbutanamide

C35H45N5O5S — CID 20747633

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]-3,3-dimethylbutanamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(NC(=O)CC(C)(C)C)c1
InChIInChI=1S/C35H45N5O5S/c1-7-8-15-30-37-35(18-11-12-19-35)33(42)40(30)22-25-16-17-26(28(20-25)36-31(41)21-34(4,5)6)27-13-9-10-14-29(27)46(43,44)39-32-23(2)24(3)38-45-32/h9-10,13-14,16-17,20,39H,7-8,11-12,15,18-19,21-22H2,1-6H3,(H,36,41)
InChIKeyWTRFAYFYRSWSBW-UHFFFAOYSA-N
MW647.84 g/mol
LogP7.38
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]-3,3-dimethylbutanamide

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]-3,3-dimethylbutanamide (PubChem CID 20747633) has the molecular formula C35H45N5O5S and a molecular weight of 647.84 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]-3,3-dimethylbutanamide.

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]-3,3-dimethylbutanamide
PubChem CID20747633
Molecular FormulaC35H45N5O5S
Molecular Weight647.84 g/mol
Exact Mass647.31
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]-3,3-dimethylbutanamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(NC(=O)CC(C)(C)C)c1
InChIInChI=1S/C35H45N5O5S/c1-7-8-15-30-37-35(18-11-12-19-35)33(42)40(30)22-25-16-17-26(28(20-25)36-31(41)21-34(4,5)6)27-13-9-10-14-29(27)46(43,44)39-32-23(2)24(3)38-45-32/h9-10,13-14,16-17,20,39H,7-8,11-12,15,18-19,21-22H2,1-6H3,(H,36,41)
InChIKeyWTRFAYFYRSWSBW-UHFFFAOYSA-N
XLogP7.38
TPSA133.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.84
LogP ≤ 57.38
H-Bond Donors ≤ 52
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]-3,3-dimethylbutanamide?
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]-3,3-dimethylbutanamide (CID 20747633) 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]-3,3-dimethylbutanamide.
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]-3,3-dimethylbutanamide?
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]-3,3-dimethylbutanamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(NC(=O)CC(C)(C)C)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]-3,3-dimethylbutanamide?
The InChIKey is WTRFAYFYRSWSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O5S/c1-7-8-15-30-37-35(18-11-12-19-35)33(42)40(30)22-25-16-17-26(28(20-25)36-31(41)21-34(4,5)6)27-13-9-10-14-29(27)46(43,44)39-32-23(2)24(3)38-45-32/h9-10,13-14,16-17,20,39H,7-8,11-12,15,18-19,21-22H2,1-6H3,(H,36,41).
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]-3,3-dimethylbutanamide?
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]-3,3-dimethylbutanamide has a molecular weight of 647.84 g/mol, XLogP of 7.38, 11 rotatable bonds, 2 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]-3,3-dimethylbutanamide is sourced from PubChem (CID 20747633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).