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

C25H24FN3O2S — CID 26346460

IUPAC2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C25H24FN3O2S/c1-29(2)15-19-13-18(25-28-21-5-3-4-6-23(21)32-25)9-12-22(19)31-16-24(30)27-14-17-7-10-20(26)11-8-17/h3-13H,14-16H2,1-2H3,(H,27,30)
InChIKeyFPMDTMKRSGGYST-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.86
Rot. Bonds8

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

2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 26346460) 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-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID26346460
Molecular FormulaC25H24FN3O2S
Molecular Weight449.55 g/mol
Exact Mass449.16
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C25H24FN3O2S/c1-29(2)15-19-13-18(25-28-21-5-3-4-6-23(21)32-25)9-12-22(19)31-16-24(30)27-14-17-7-10-20(26)11-8-17/h3-13H,14-16H2,1-2H3,(H,27,30)
InChIKeyFPMDTMKRSGGYST-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(4-fluorophenyl)methyl]acetamide (CID 26346460) is 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(4-fluorophenyl)methyl]acetamide is CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is FPMDTMKRSGGYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2S/c1-29(2)15-19-13-18(25-28-21-5-3-4-6-23(21)32-25)9-12-22(19)31-16-24(30)27-14-17-7-10-20(26)11-8-17/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-[(4-fluorophenyl)methyl]acetamide?
2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(4-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-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 26346460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).