2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(3-fluorophenyl)methyl]acetamide

C25H24FN3O2S — CID 42430680

IUPAC2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NCc1cccc(F)c1
InChIInChI=1S/C25H24FN3O2S/c1-29(2)15-19-13-18(25-28-21-8-3-4-9-23(21)32-25)10-11-22(19)31-16-24(30)27-14-17-6-5-7-20(26)12-17/h3-13H,14-16H2,1-2H3,(H,27,30)
InChIKeyVHXGWAWMBMETSR-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.86
Rot. Bonds8

About 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(3-fluorophenyl)methyl]acetamide

2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 42430680) has the molecular formula C25H24FN3O2S and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(3-fluorophenyl)methyl]acetamide
PubChem CID42430680
Molecular FormulaC25H24FN3O2S
Molecular Weight449.55 g/mol
Exact Mass449.16
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NCc1cccc(F)c1
InChIInChI=1S/C25H24FN3O2S/c1-29(2)15-19-13-18(25-28-21-8-3-4-9-23(21)32-25)10-11-22(19)31-16-24(30)27-14-17-6-5-7-20(26)12-17/h3-13H,14-16H2,1-2H3,(H,27,30)
InChIKeyVHXGWAWMBMETSR-UHFFFAOYSA-N
XLogP4.86
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(3-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(3-fluorophenyl)methyl]acetamide (CID 42430680) is 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(3-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(3-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(3-fluorophenyl)methyl]acetamide is CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NCc1cccc(F)c1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(3-fluorophenyl)methyl]acetamide?
The InChIKey is VHXGWAWMBMETSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2S/c1-29(2)15-19-13-18(25-28-21-8-3-4-9-23(21)32-25)10-11-22(19)31-16-24(30)27-14-17-6-5-7-20(26)12-17/h3-13H,14-16H2,1-2H3,(H,27,30).
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(3-fluorophenyl)methyl]acetamide?
2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 449.55 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 42430680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).