N-[3-(dimethylamino)propyl]-N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide

C25H30FN3O2S — CID 42682512

IUPACN-[3-(dimethylamino)propyl]-N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide
SMILESCc1cccc(OCc2nc(CN(CCCN(C)C)C(=O)c3ccc(F)cc3)cs2)c1C
InChIInChI=1S/C25H30FN3O2S/c1-18-7-5-8-23(19(18)2)31-16-24-27-22(17-32-24)15-29(14-6-13-28(3)4)25(30)20-9-11-21(26)12-10-20/h5,7-12,17H,6,13-16H2,1-4H3
InChIKeyJLWIBZSWWKUSHO-UHFFFAOYSA-N
MW455.60 g/mol
LogP5.07
Rot. Bonds10

About N-[3-(dimethylamino)propyl]-N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide

N-[3-(dimethylamino)propyl]-N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide (PubChem CID 42682512) has the molecular formula C25H30FN3O2S and a molecular weight of 455.60 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide
PubChem CID42682512
Molecular FormulaC25H30FN3O2S
Molecular Weight455.60 g/mol
Exact Mass455.20
IUPAC NameN-[3-(dimethylamino)propyl]-N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide
SMILESCc1cccc(OCc2nc(CN(CCCN(C)C)C(=O)c3ccc(F)cc3)cs2)c1C
InChIInChI=1S/C25H30FN3O2S/c1-18-7-5-8-23(19(18)2)31-16-24-27-22(17-32-24)15-29(14-6-13-28(3)4)25(30)20-9-11-21(26)12-10-20/h5,7-12,17H,6,13-16H2,1-4H3
InChIKeyJLWIBZSWWKUSHO-UHFFFAOYSA-N
XLogP5.07
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[3-(dimethylamino)propyl]-N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide with MolForge

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]acetamide
CID 42837446
N-[(2S)-butan-2-yl]-N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide
CID 93165818
N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 46009064
4-fluoro-N-(2-methoxyethyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008063
N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)acetamide
CID 46150389
4-fluoro-N-(3-methoxypropyl)-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008783
N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide
CID 46009109
N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-methoxy-N-propylacetamide
CID 46009131
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-(3-methoxypropyl)benzamide
CID 42682425
N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propylcyclopentanecarboxamide
CID 46009128
N-(3-methoxypropyl)-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide
CID 42837496
N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-methoxy-N-propan-2-ylbenzamide
CID 42837427

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide (CID 42682512) is N-[3-(dimethylamino)propyl]-N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide is Cc1cccc(OCc2nc(CN(CCCN(C)C)C(=O)c3ccc(F)cc3)cs2)c1C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide?
The InChIKey is JLWIBZSWWKUSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2S/c1-18-7-5-8-23(19(18)2)31-16-24-27-22(17-32-24)15-29(14-6-13-28(3)4)25(30)20-9-11-21(26)12-10-20/h5,7-12,17H,6,13-16H2,1-4H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide?
N-[3-(dimethylamino)propyl]-N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide has a molecular weight of 455.60 g/mol, XLogP of 5.07, 10 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-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide is sourced from PubChem (CID 42682512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).