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

C22H19FN4O4S — CID 55800552

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]acetamide
SMILESCN(CC(=O)NCc1ccc(Oc2ccc(F)cc2)nc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C22H19FN4O4S/c1-27(22-18-4-2-3-5-19(18)32(29,30)26-22)14-20(28)24-12-15-6-11-21(25-13-15)31-17-9-7-16(23)8-10-17/h2-11,13H,12,14H2,1H3,(H,24,28)
InChIKeyQMEMNAHHOUQEEU-UHFFFAOYSA-N
MW454.48 g/mol
LogP2.71
Rot. Bonds6

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

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]acetamide (PubChem CID 55800552) has the molecular formula C22H19FN4O4S and a molecular weight of 454.48 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]acetamide
PubChem CID55800552
Molecular FormulaC22H19FN4O4S
Molecular Weight454.48 g/mol
Exact Mass454.11
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]acetamide
SMILESCN(CC(=O)NCc1ccc(Oc2ccc(F)cc2)nc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C22H19FN4O4S/c1-27(22-18-4-2-3-5-19(18)32(29,30)26-22)14-20(28)24-12-15-6-11-21(25-13-15)31-17-9-7-16(23)8-10-17/h2-11,13H,12,14H2,1H3,(H,24,28)
InChIKeyQMEMNAHHOUQEEU-UHFFFAOYSA-N
XLogP2.71
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.71
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]methyl]acetamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]acetamide (CID 55800552) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]acetamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]acetamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]acetamide is CN(CC(=O)NCc1ccc(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]methyl]acetamide?
The InChIKey is QMEMNAHHOUQEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O4S/c1-27(22-18-4-2-3-5-19(18)32(29,30)26-22)14-20(28)24-12-15-6-11-21(25-13-15)31-17-9-7-16(23)8-10-17/h2-11,13H,12,14H2,1H3,(H,24,28).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]acetamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]acetamide has a molecular weight of 454.48 g/mol, XLogP of 2.71, 6 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]methyl]acetamide is sourced from PubChem (CID 55800552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).