2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[6-(4-fluorophenoxy)-3-pyridinyl]acetamide

C21H17FN4O4S — CID 55750324

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[6-(4-fluorophenoxy)-3-pyridinyl]acetamide
SMILESCN(CC(=O)Nc1ccc(Oc2ccc(F)cc2)nc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H17FN4O4S/c1-26(21-17-4-2-3-5-18(17)31(28,29)25-21)13-19(27)24-15-8-11-20(23-12-15)30-16-9-6-14(22)7-10-16/h2-12H,13H2,1H3,(H,24,27)
InChIKeyICERKHUFJNMINJ-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.03
Rot. Bonds5

About 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[6-(4-fluorophenoxy)-3-pyridinyl]acetamide

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[6-(4-fluorophenoxy)-3-pyridinyl]acetamide (PubChem CID 55750324) has the molecular formula C21H17FN4O4S and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[6-(4-fluorophenoxy)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[6-(4-fluorophenoxy)-3-pyridinyl]acetamide
PubChem CID55750324
Molecular FormulaC21H17FN4O4S
Molecular Weight440.46 g/mol
Exact Mass440.10
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[6-(4-fluorophenoxy)-3-pyridinyl]acetamide
SMILESCN(CC(=O)Nc1ccc(Oc2ccc(F)cc2)nc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H17FN4O4S/c1-26(21-17-4-2-3-5-18(17)31(28,29)25-21)13-19(27)24-15-8-11-20(23-12-15)30-16-9-6-14(22)7-10-16/h2-12H,13H2,1H3,(H,24,27)
InChIKeyICERKHUFJNMINJ-UHFFFAOYSA-N
XLogP3.03
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[6-(4-fluorophenoxy)-3-pyridinyl]acetamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[6-(4-fluorophenoxy)-3-pyridinyl]acetamide (CID 55750324) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[6-(4-fluorophenoxy)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[6-(4-fluorophenoxy)-3-pyridinyl]acetamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[6-(4-fluorophenoxy)-3-pyridinyl]acetamide is CN(CC(=O)Nc1ccc(Oc2ccc(F)cc2)nc1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[6-(4-fluorophenoxy)-3-pyridinyl]acetamide?
The InChIKey is ICERKHUFJNMINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4S/c1-26(21-17-4-2-3-5-18(17)31(28,29)25-21)13-19(27)24-15-8-11-20(23-12-15)30-16-9-6-14(22)7-10-16/h2-12H,13H2,1H3,(H,24,27).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[6-(4-fluorophenoxy)-3-pyridinyl]acetamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[6-(4-fluorophenoxy)-3-pyridinyl]acetamide has a molecular weight of 440.46 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[6-(4-fluorophenoxy)-3-pyridinyl]acetamide is sourced from PubChem (CID 55750324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).