N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide

C21H24FN3O2S — CID 7208865

IUPACN-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
SMILESCN(C)CCCN(C(=O)CCOc1ccccc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C21H24FN3O2S/c1-24(2)13-7-14-25(19(26)12-15-27-16-8-4-3-5-9-16)21-23-20-17(22)10-6-11-18(20)28-21/h3-6,8-11H,7,12-15H2,1-2H3
InChIKeySEZYVGIGHFGETN-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.19
Rot. Bonds9

About N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide

N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide (PubChem CID 7208865) has the molecular formula C21H24FN3O2S and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
PubChem CID7208865
Molecular FormulaC21H24FN3O2S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
SMILESCN(C)CCCN(C(=O)CCOc1ccccc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C21H24FN3O2S/c1-24(2)13-7-14-25(19(26)12-15-27-16-8-4-3-5-9-16)21-23-20-17(22)10-6-11-18(20)28-21/h3-6,8-11H,7,12-15H2,1-2H3
InChIKeySEZYVGIGHFGETN-UHFFFAOYSA-N
XLogP4.19
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide (CID 7208865) is N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide is CN(C)CCCN(C(=O)CCOc1ccccc1)c1nc2c(F)cccc2s1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide?
The InChIKey is SEZYVGIGHFGETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2S/c1-24(2)13-7-14-25(19(26)12-15-27-16-8-4-3-5-9-16)21-23-20-17(22)10-6-11-18(20)28-21/h3-6,8-11H,7,12-15H2,1-2H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide?
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide has a molecular weight of 401.51 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide is sourced from PubChem (CID 7208865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).