2-[4-(3-fluoropyridin-1-ium-2-yl)phenyl]-N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide

C18H18FN4O3S2+ — CID 21051281

IUPAC2-[4-(3-fluoropyridin-1-ium-2-yl)phenyl]-N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide
SMILESCc1nc(N(C)C(=O)Cc2ccc(-c3[nH+]cccc3F)cc2)sc1S(N)(=O)=O
InChIInChI=1S/C18H17FN4O3S2/c1-11-17(28(20,25)26)27-18(22-11)23(2)15(24)10-12-5-7-13(8-6-12)16-14(19)4-3-9-21-16/h3-9H,10H2,1-2H3,(H2,20,25,26)/p+1
InChIKeyWPXYZSOXFUGTBW-UHFFFAOYSA-O
MW421.50 g/mol
LogP1.92
Rot. Bonds5

About 2-[4-(3-fluoropyridin-1-ium-2-yl)phenyl]-N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide

2-[4-(3-fluoropyridin-1-ium-2-yl)phenyl]-N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide (PubChem CID 21051281) has the molecular formula C18H18FN4O3S2+ and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[4-(3-fluoropyridin-1-ium-2-yl)phenyl]-N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(3-fluoropyridin-1-ium-2-yl)phenyl]-N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide
PubChem CID21051281
Molecular FormulaC18H18FN4O3S2+
Molecular Weight421.50 g/mol
Exact Mass421.08
IUPAC Name2-[4-(3-fluoropyridin-1-ium-2-yl)phenyl]-N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide
SMILESCc1nc(N(C)C(=O)Cc2ccc(-c3[nH+]cccc3F)cc2)sc1S(N)(=O)=O
InChIInChI=1S/C18H17FN4O3S2/c1-11-17(28(20,25)26)27-18(22-11)23(2)15(24)10-12-5-7-13(8-6-12)16-14(19)4-3-9-21-16/h3-9H,10H2,1-2H3,(H2,20,25,26)/p+1
InChIKeyWPXYZSOXFUGTBW-UHFFFAOYSA-O
XLogP1.92
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-(Aminosulfonyl)-4-methyl-1,3-thiazol-2-yl)-N-methyl-2-(4-(2-pyridinyl)phenyl)acetamide
CID 491941
N-(4-ethyl-5-sulfamoyl-1,3-thiazol-2-yl)-N-methyl-2-(4-pyridin-2-ylphenyl)acetamide
CID 123372490
2-(4-fluorophenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)acetamide
CID 2660463
2-(3-fluorophenyl)-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide
CID 8123789
2-(2-fluorophenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
CID 8123825
N-[4-[4-(3-Methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-YL]-2-pyridyl]phenylacetamide
CID 10302380
2-Phenyl-N-[4-(pyridin-4-YL)-1,3-thiazol-2-YL]acetamide
CID 16344190
2-(4-fluorophenyl)-N-(4-(pyridin-4-yl)thiazol-2-yl)acetamide
CID 18581471
5Ljk37NK4E
CID 21051363
N-methyl-N-(4-methyl-5-sulfamoylthiazol-2-yl)-2-(4-(pyrazin-2-yl)phenyl)acetamide
CID 21051367
N-(4-phenyl-1,3-thiazol-2-yl)-2-(4-pyridin-4-ylphenyl)acetamide
CID 58447763
2-[3-(methanesulfonamido)phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
CID 60097630

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoropyridin-1-ium-2-yl)phenyl]-N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[4-(3-fluoropyridin-1-ium-2-yl)phenyl]-N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide (CID 21051281) is 2-[4-(3-fluoropyridin-1-ium-2-yl)phenyl]-N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-(3-fluoropyridin-1-ium-2-yl)phenyl]-N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-(3-fluoropyridin-1-ium-2-yl)phenyl]-N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide is Cc1nc(N(C)C(=O)Cc2ccc(-c3[nH+]cccc3F)cc2)sc1S(N)(=O)=O.
What is the InChIKey of 2-[4-(3-fluoropyridin-1-ium-2-yl)phenyl]-N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is WPXYZSOXFUGTBW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17FN4O3S2/c1-11-17(28(20,25)26)27-18(22-11)23(2)15(24)10-12-5-7-13(8-6-12)16-14(19)4-3-9-21-16/h3-9H,10H2,1-2H3,(H2,20,25,26)/p+1.
What are the key properties of 2-[4-(3-fluoropyridin-1-ium-2-yl)phenyl]-N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide?
2-[4-(3-fluoropyridin-1-ium-2-yl)phenyl]-N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 421.50 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoropyridin-1-ium-2-yl)phenyl]-N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 21051281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).