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

C35H45N5O5S — CID 54470438

IUPACN-[[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
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(CN(C)C(=O)CCC)c1
InChIInChI=1S/C35H45N5O5S/c1-6-8-16-31-36-35(19-11-12-20-35)34(42)40(31)22-26-17-18-28(27(21-26)23-39(5)32(41)13-7-2)29-14-9-10-15-30(29)46(43,44)38-33-24(3)25(4)45-37-33/h9-10,14-15,17-18,21H,6-8,11-13,16,19-20,22-23H2,1-5H3,(H,37,38)
InChIKeyXHYSTFAYGUWQBF-UHFFFAOYSA-N
MW647.84 g/mol
LogP6.76
Rot. Bonds13

About 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

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 (PubChem CID 54470438) 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-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-N-methylbutanamide.

Molecular Properties

Compound NameN-[[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
PubChem CID54470438
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-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-N-methylbutanamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(CN(C)C(=O)CCC)c1
InChIInChI=1S/C35H45N5O5S/c1-6-8-16-31-36-35(19-11-12-20-35)34(42)40(31)22-26-17-18-28(27(21-26)23-39(5)32(41)13-7-2)29-14-9-10-15-30(29)46(43,44)38-33-24(3)25(4)45-37-33/h9-10,14-15,17-18,21H,6-8,11-13,16,19-20,22-23H2,1-5H3,(H,37,38)
InChIKeyXHYSTFAYGUWQBF-UHFFFAOYSA-N
XLogP6.76
TPSA125.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.84
LogP ≤ 56.76
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-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-N-methylbutanamide?
The IUPAC name of 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) is 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.
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-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-N-methylbutanamide?
The canonical SMILES for 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 is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(CN(C)C(=O)CCC)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-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-N-methylbutanamide?
The InChIKey is XHYSTFAYGUWQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O5S/c1-6-8-16-31-36-35(19-11-12-20-35)34(42)40(31)22-26-17-18-28(27(21-26)23-39(5)32(41)13-7-2)29-14-9-10-15-30(29)46(43,44)38-33-24(3)25(4)45-37-33/h9-10,14-15,17-18,21H,6-8,11-13,16,19-20,22-23H2,1-5H3,(H,37,38).
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-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-N-methylbutanamide?
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 has a molecular weight of 647.84 g/mol, XLogP of 6.76, 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-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-N-methylbutanamide is sourced from PubChem (CID 54470438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).