N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide

C23H27FN4O4S — CID 52948583

IUPACN-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide
SMILESCC(C)(CNC(=O)N1CCOCC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C23H27FN4O4S/c1-23(2,15-25-22(29)27-10-12-32-13-11-27)16-28(18-6-4-3-5-7-18)21-19-9-8-17(24)14-20(19)33(30,31)26-21/h3-9,14H,10-13,15-16H2,1-2H3,(H,25,29)
InChIKeySVNABWBEQWVIMP-UHFFFAOYSA-N
MW474.56 g/mol
LogP2.85
Rot. Bonds5

About N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide

N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide (PubChem CID 52948583) has the molecular formula C23H27FN4O4S and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide
PubChem CID52948583
Molecular FormulaC23H27FN4O4S
Molecular Weight474.56 g/mol
Exact Mass474.17
IUPAC NameN-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide
SMILESCC(C)(CNC(=O)N1CCOCC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C23H27FN4O4S/c1-23(2,15-25-22(29)27-10-12-32-13-11-27)16-28(18-6-4-3-5-7-18)21-19-9-8-17(24)14-20(19)33(30,31)26-21/h3-9,14H,10-13,15-16H2,1-2H3,(H,25,29)
InChIKeySVNABWBEQWVIMP-UHFFFAOYSA-N
XLogP2.85
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-2-hydroxy-2-methylpropanamide
CID 50908736
4-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide
CID 52941198
N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide
CID 52941279
N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-2-carboxamide
CID 52944792
N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide
CID 52946186
3,3,3-trifluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]propanamide
CID 52946270
N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylcyclopropane-1-carboxamide
CID 52946384
N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3,3-dimethyloxane-4-carboxamide
CID 52948489
N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropanecarboxamide
CID 52948698
N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide
CID 52949844
N-[4-(4-morpholinyl)phenyl]-1,2-benzisothiazol-3-amine 1,1-dioxide
CID 733980
N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]acetamide
CID 52941375

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide?
The IUPAC name of N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide (CID 52948583) is N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide?
The canonical SMILES for N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide is CC(C)(CNC(=O)N1CCOCC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1.
What is the InChIKey of N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide?
The InChIKey is SVNABWBEQWVIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4S/c1-23(2,15-25-22(29)27-10-12-32-13-11-27)16-28(18-6-4-3-5-7-18)21-19-9-8-17(24)14-20(19)33(30,31)26-21/h3-9,14H,10-13,15-16H2,1-2H3,(H,25,29).
What are the key properties of N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide?
N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide is sourced from PubChem (CID 52948583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).