N-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)acetamide

C22H23FN4O4S2 — CID 122681776

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)acetamide
SMILESCN(C)S(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2c(F)cc(-c3ccccc3)cc2s1
InChIInChI=1S/C22H23FN4O4S2/c1-27(2)33(30,31)20(21(29)24-12-18(28)25-15-8-9-15)22-26-19-16(23)10-14(11-17(19)32-22)13-6-4-3-5-7-13/h3-7,10-11,15,20H,8-9,12H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyVPZMEDMZCSJIFS-UHFFFAOYSA-N
MW490.58 g/mol
LogP2.43
Rot. Bonds8

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)acetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 122681776) has the molecular formula C22H23FN4O4S2 and a molecular weight of 490.58 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID122681776
Molecular FormulaC22H23FN4O4S2
Molecular Weight490.58 g/mol
Exact Mass490.11
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)acetamide
SMILESCN(C)S(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2c(F)cc(-c3ccccc3)cc2s1
InChIInChI=1S/C22H23FN4O4S2/c1-27(2)33(30,31)20(21(29)24-12-18(28)25-15-8-9-15)22-26-19-16(23)10-14(11-17(19)32-22)13-6-4-3-5-7-13/h3-7,10-11,15,20H,8-9,12H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyVPZMEDMZCSJIFS-UHFFFAOYSA-N
XLogP2.43
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(dimethylsulfamoyl)-2-oxoethyl]-4-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
CID 137394767
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[4-fluoro-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(4-fluorophenyl)sulfonylacetamide
CID 137375125
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-fluoro-5-phenyl-1,3-benzothiazol-2-yl)-2-methylsulfonylacetamide
CID 137374958
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
CID 118226926
2-(benzenesulfonyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-pyrimidin-5-yl-1,3-benzothiazol-2-yl)acetamide
CID 122682366
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[3-fluoro-4-[(2-hydroxyacetyl)amino]phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
CID 138374670
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide
CID 122682111
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
CID 137375150
N-cyclopropyl-4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-methylbenzamide
CID 118226909
2-[6-(6-cyano-3-pyridinyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide
CID 137374964
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 137374952
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(4-isocyanophenyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide
CID 138374697

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)acetamide (CID 122681776) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)acetamide is CN(C)S(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2c(F)cc(-c3ccccc3)cc2s1.
What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is VPZMEDMZCSJIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4S2/c1-27(2)33(30,31)20(21(29)24-12-18(28)25-15-8-9-15)22-26-19-16(23)10-14(11-17(19)32-22)13-6-4-3-5-7-13/h3-7,10-11,15,20H,8-9,12H2,1-2H3,(H,24,29)(H,25,28).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)acetamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 490.58 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 122681776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).