3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfonylmethyl]-N,N-dimethylbenzamide

C20H19FN2O3S2 — CID 47069441

IUPAC3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfonylmethyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(CS(=O)(=O)Cc2csc(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C20H19FN2O3S2/c1-23(2)20(24)16-5-3-4-14(10-16)12-28(25,26)13-18-11-27-19(22-18)15-6-8-17(21)9-7-15/h3-11H,12-13H2,1-2H3
InChIKeyJPLOOUGKNRTIJM-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.77
Rot. Bonds6

About 3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfonylmethyl]-N,N-dimethylbenzamide

3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfonylmethyl]-N,N-dimethylbenzamide (PubChem CID 47069441) has the molecular formula C20H19FN2O3S2 and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfonylmethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfonylmethyl]-N,N-dimethylbenzamide
PubChem CID47069441
Molecular FormulaC20H19FN2O3S2
Molecular Weight418.52 g/mol
Exact Mass418.08
IUPAC Name3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfonylmethyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(CS(=O)(=O)Cc2csc(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C20H19FN2O3S2/c1-23(2)20(24)16-5-3-4-14(10-16)12-28(25,26)13-18-11-27-19(22-18)15-6-8-17(21)9-7-15/h3-11H,12-13H2,1-2H3
InChIKeyJPLOOUGKNRTIJM-UHFFFAOYSA-N
XLogP3.77
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-3-[[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]methyl]benzamide
CID 46415356
1-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-one
CID 115089550
4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-2-phenyl-1,3-thiazole
CID 47024169
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]acetamide
CID 17468980
3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzamide
CID 71888264
2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-methyl-N-propan-2-ylacetamide
CID 87033519
[4-[benzenesulfonyl(methyl)amino]phenyl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate
CID 16557201
N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide
CID 7216589
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-propan-2-ylacetamide
CID 86920323
3-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 112810677
2-(4-fluorophenyl)-4-propyl-1,3-thiazole
CID 115641443
N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-phenylpropanamide
CID 7522122

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfonylmethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfonylmethyl]-N,N-dimethylbenzamide (CID 47069441) is 3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfonylmethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfonylmethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfonylmethyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(CS(=O)(=O)Cc2csc(-c3ccc(F)cc3)n2)c1.
What is the InChIKey of 3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfonylmethyl]-N,N-dimethylbenzamide?
The InChIKey is JPLOOUGKNRTIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3S2/c1-23(2)20(24)16-5-3-4-14(10-16)12-28(25,26)13-18-11-27-19(22-18)15-6-8-17(21)9-7-15/h3-11H,12-13H2,1-2H3.
What are the key properties of 3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfonylmethyl]-N,N-dimethylbenzamide?
3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfonylmethyl]-N,N-dimethylbenzamide has a molecular weight of 418.52 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfonylmethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 47069441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).