N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-fluoro-5-phenyl-1,3-benzothiazol-2-yl)-2-methylsulfonylacetamide

C21H20FN3O4S2 — CID 137374958

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-fluoro-5-phenyl-1,3-benzothiazol-2-yl)-2-methylsulfonylacetamide
SMILESCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3ccccc3)c(F)cc2s1
InChIInChI=1S/C21H20FN3O4S2/c1-31(28,29)19(20(27)23-11-18(26)24-13-7-8-13)21-25-16-9-14(12-5-3-2-4-6-12)15(22)10-17(16)30-21/h2-6,9-10,13,19H,7-8,11H2,1H3,(H,23,27)(H,24,26)
InChIKeyFENGHWJTSBELMI-UHFFFAOYSA-N
MW461.54 g/mol
LogP2.58
Rot. Bonds7

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-fluoro-5-phenyl-1,3-benzothiazol-2-yl)-2-methylsulfonylacetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-fluoro-5-phenyl-1,3-benzothiazol-2-yl)-2-methylsulfonylacetamide (PubChem CID 137374958) has the molecular formula C21H20FN3O4S2 and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-fluoro-5-phenyl-1,3-benzothiazol-2-yl)-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-fluoro-5-phenyl-1,3-benzothiazol-2-yl)-2-methylsulfonylacetamide
PubChem CID137374958
Molecular FormulaC21H20FN3O4S2
Molecular Weight461.54 g/mol
Exact Mass461.09
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-fluoro-5-phenyl-1,3-benzothiazol-2-yl)-2-methylsulfonylacetamide
SMILESCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3ccccc3)c(F)cc2s1
InChIInChI=1S/C21H20FN3O4S2/c1-31(28,29)19(20(27)23-11-18(26)24-13-7-8-13)21-25-16-9-14(12-5-3-2-4-6-12)15(22)10-17(16)30-21/h2-6,9-10,13,19H,7-8,11H2,1H3,(H,23,27)(H,24,26)
InChIKeyFENGHWJTSBELMI-UHFFFAOYSA-N
XLogP2.58
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[4-(azetidine-1-carbonyl)phenyl]-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide
CID 137394637
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-[6-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
CID 137375150
2-[6-(6-cyano-3-pyridinyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide
CID 137374964
cyclopropylmethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
CID 137394661
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(1-oxo-2H-isoquinolin-6-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
CID 144885611
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(4-isocyanophenyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide
CID 138374697
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methyl-1-oxoisoquinolin-6-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
CID 137375109
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-methyl-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
CID 137394737
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
CID 118226926
methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate
CID 122681854
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-cyclopropyl-3-pyridinyl)-5-fluoro-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide
CID 137375057

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-fluoro-5-phenyl-1,3-benzothiazol-2-yl)-2-methylsulfonylacetamide?
The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-fluoro-5-phenyl-1,3-benzothiazol-2-yl)-2-methylsulfonylacetamide (CID 137374958) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-fluoro-5-phenyl-1,3-benzothiazol-2-yl)-2-methylsulfonylacetamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-fluoro-5-phenyl-1,3-benzothiazol-2-yl)-2-methylsulfonylacetamide?
The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-fluoro-5-phenyl-1,3-benzothiazol-2-yl)-2-methylsulfonylacetamide is CS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3ccccc3)c(F)cc2s1.
What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-fluoro-5-phenyl-1,3-benzothiazol-2-yl)-2-methylsulfonylacetamide?
The InChIKey is FENGHWJTSBELMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S2/c1-31(28,29)19(20(27)23-11-18(26)24-13-7-8-13)21-25-16-9-14(12-5-3-2-4-6-12)15(22)10-17(16)30-21/h2-6,9-10,13,19H,7-8,11H2,1H3,(H,23,27)(H,24,26).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-fluoro-5-phenyl-1,3-benzothiazol-2-yl)-2-methylsulfonylacetamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-fluoro-5-phenyl-1,3-benzothiazol-2-yl)-2-methylsulfonylacetamide has a molecular weight of 461.54 g/mol, XLogP of 2.58, 7 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-(6-fluoro-5-phenyl-1,3-benzothiazol-2-yl)-2-methylsulfonylacetamide is sourced from PubChem (CID 137374958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).