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

C20H19FN4O4S2 — CID 118226926

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(F)nc3)cc2s1
InChIInChI=1S/C20H19FN4O4S2/c1-31(28,29)18(19(27)23-10-17(26)24-13-4-5-13)20-25-14-6-2-11(8-15(14)30-20)12-3-7-16(21)22-9-12/h2-3,6-9,13,18H,4-5,10H2,1H3,(H,23,27)(H,24,26)
InChIKeyZQLFQCLIZZQIPD-UHFFFAOYSA-N
MW462.53 g/mol
LogP1.98
Rot. Bonds7

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

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide (PubChem CID 118226926) has the molecular formula C20H19FN4O4S2 and a molecular weight of 462.53 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
PubChem CID118226926
Molecular FormulaC20H19FN4O4S2
Molecular Weight462.53 g/mol
Exact Mass462.08
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(F)nc3)cc2s1
InChIInChI=1S/C20H19FN4O4S2/c1-31(28,29)18(19(27)23-10-17(26)24-13-4-5-13)20-25-14-6-2-11(8-15(14)30-20)12-3-7-16(21)22-9-12/h2-3,6-9,13,18H,4-5,10H2,1H3,(H,23,27)(H,24,26)
InChIKeyZQLFQCLIZZQIPD-UHFFFAOYSA-N
XLogP1.98
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[3-(4-methoxyphenoxy)propylsulfonyl]acetamide
CID 137375068
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-[5-methyl-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
CID 137394737
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-[6-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
CID 137375150
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-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 122681878
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(1-oxo-2H-isoquinolin-6-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
CID 144885611
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-[6-(6-cyclopropyl-3-pyridinyl)-5-fluoro-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide
CID 137375057
2-[5-[4-(azetidine-1-carbonyl)phenyl]-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide
CID 137394637

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide (CID 118226926) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide is CS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(F)nc3)cc2s1.
What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?
The InChIKey is ZQLFQCLIZZQIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4S2/c1-31(28,29)18(19(27)23-10-17(26)24-13-4-5-13)20-25-14-6-2-11(8-15(14)30-20)12-3-7-16(21)22-9-12/h2-3,6-9,13,18H,4-5,10H2,1H3,(H,23,27)(H,24,26).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide has a molecular weight of 462.53 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 118226926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).