2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide

C28H36N4O5S — CID 22574766

IUPAC2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1)C(C(=O)NC)C(C)C
InChIInChI=1S/C28H36N4O5S/c1-7-10-25(33)32(26(18(2)3)28(34)29-6)17-21-13-15-22(16-14-21)23-11-8-9-12-24(23)38(35,36)31-27-19(4)20(5)37-30-27/h8-9,11-16,18,26H,7,10,17H2,1-6H3,(H,29,34)(H,30,31)
InChIKeyMIDFNEQWZBICRB-UHFFFAOYSA-N
MW540.69 g/mol
LogP4.66
Rot. Bonds11

About 2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide

2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide (PubChem CID 22574766) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is 2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide
PubChem CID22574766
Molecular FormulaC28H36N4O5S
Molecular Weight540.69 g/mol
Exact Mass540.24
IUPAC Name2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1)C(C(=O)NC)C(C)C
InChIInChI=1S/C28H36N4O5S/c1-7-10-25(33)32(26(18(2)3)28(34)29-6)17-21-13-15-22(16-14-21)23-11-8-9-12-24(23)38(35,36)31-27-19(4)20(5)37-30-27/h8-9,11-16,18,26H,7,10,17H2,1-6H3,(H,29,34)(H,30,31)
InChIKeyMIDFNEQWZBICRB-UHFFFAOYSA-N
XLogP4.66
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-N-(2-methyl-4-oxopentan-3-yl)butanamide
CID 59102489
(2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-5-fluorophenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide
CID 20598804
(2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-pyridin-3-ylbutanamide
CID 59102487
2-[butanoyl-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide
CID 10119084
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide
CID 20747538
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-propanoylamino]-N,3-dimethylbutanamide
CID 18004821
(2S)-2-[[3-cyano-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide
CID 69181066
N,3-dimethyl-2-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]butanamide
CID 20747623
N-[[3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-phenylphenyl]methyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 174426476
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methyl-N-propylbutanamide
CID 10281800
(2S)-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(pentanoyl)amino]butanamide
CID 69478248
(2S)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-hexyl-3-methylbutanamide
CID 59985258

Frequently Asked Questions

What is the IUPAC name of 2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide?
The IUPAC name of 2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide (CID 22574766) is 2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide.
What is the SMILES notation for 2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide?
The canonical SMILES for 2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide is CCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1)C(C(=O)NC)C(C)C.
What is the InChIKey of 2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide?
The InChIKey is MIDFNEQWZBICRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-7-10-25(33)32(26(18(2)3)28(34)29-6)17-21-13-15-22(16-14-21)23-11-8-9-12-24(23)38(35,36)31-27-19(4)20(5)37-30-27/h8-9,11-16,18,26H,7,10,17H2,1-6H3,(H,29,34)(H,30,31).
What are the key properties of 2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide?
2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide has a molecular weight of 540.69 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 22574766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).