N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoylamino)benzamide

C21H25N3O3S — CID 55647168

IUPACN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoylamino)benzamide
SMILESCC1(C)CC(=O)c2sc(NC(=O)c3cccc(NC(=O)C(C)(C)C)c3)nc2C1
InChIInChI=1S/C21H25N3O3S/c1-20(2,3)18(27)22-13-8-6-7-12(9-13)17(26)24-19-23-14-10-21(4,5)11-15(25)16(14)28-19/h6-9H,10-11H2,1-5H3,(H,22,27)(H,23,24,26)
InChIKeyQGZKPTRUBQMNCU-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.54
Rot. Bonds3

About N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoylamino)benzamide

N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoylamino)benzamide (PubChem CID 55647168) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoylamino)benzamide.

Molecular Properties

Compound NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoylamino)benzamide
PubChem CID55647168
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoylamino)benzamide
SMILESCC1(C)CC(=O)c2sc(NC(=O)c3cccc(NC(=O)C(C)(C)C)c3)nc2C1
InChIInChI=1S/C21H25N3O3S/c1-20(2,3)18(27)22-13-8-6-7-12(9-13)17(26)24-19-23-14-10-21(4,5)11-15(25)16(14)28-19/h6-9H,10-11H2,1-5H3,(H,22,27)(H,23,24,26)
InChIKeyQGZKPTRUBQMNCU-UHFFFAOYSA-N
XLogP4.54
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoylamino)benzamide with MolForge

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Related Compounds

N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-ethoxybenzamide
CID 3219049
tert-butyl N-[4-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]carbamate
CID 55732039
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 855742
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 7266998
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1,2-oxazole-5-carboxamide
CID 18587211
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-2-carboxamide
CID 60510906
N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-3-carboxamide
CID 71880135
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methylimidazole-4-carboxamide
CID 154737728
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)quinoline-5-carboxamide
CID 43816300
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methyl-1-benzothiophene-2-carboxamide
CID 55850540
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
CID 4030943
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methyl-1,3-oxazole-2-carboxamide
CID 167772342

Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoylamino)benzamide?
The IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoylamino)benzamide (CID 55647168) is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoylamino)benzamide.
What is the SMILES notation for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoylamino)benzamide?
The canonical SMILES for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoylamino)benzamide is CC1(C)CC(=O)c2sc(NC(=O)c3cccc(NC(=O)C(C)(C)C)c3)nc2C1.
What is the InChIKey of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoylamino)benzamide?
The InChIKey is QGZKPTRUBQMNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-20(2,3)18(27)22-13-8-6-7-12(9-13)17(26)24-19-23-14-10-21(4,5)11-15(25)16(14)28-19/h6-9H,10-11H2,1-5H3,(H,22,27)(H,23,24,26).
What are the key properties of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoylamino)benzamide?
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoylamino)benzamide has a molecular weight of 399.52 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoylamino)benzamide is sourced from PubChem (CID 55647168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).