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

C19H21N4O3S2+ — CID 21051342

IUPACN-methyl-2-[4-(4-methylpyridin-1-ium-3-yl)phenyl]-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide
SMILESCc1cc[nH+]cc1-c1ccc(CC(=O)N(C)c2nc(C)c(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C19H20N4O3S2/c1-12-8-9-21-11-16(12)15-6-4-14(5-7-15)10-17(24)23(3)19-22-13(2)18(27-19)28(20,25)26/h4-9,11H,10H2,1-3H3,(H2,20,25,26)/p+1
InChIKeyHTWCMGOSIMSCMG-UHFFFAOYSA-O
MW417.54 g/mol
LogP2.09
Rot. Bonds5

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

N-methyl-2-[4-(4-methylpyridin-1-ium-3-yl)phenyl]-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide (PubChem CID 21051342) has the molecular formula C19H21N4O3S2+ and a molecular weight of 417.54 g/mol. Its IUPAC name is N-methyl-2-[4-(4-methylpyridin-1-ium-3-yl)phenyl]-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-methyl-2-[4-(4-methylpyridin-1-ium-3-yl)phenyl]-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide
PubChem CID21051342
Molecular FormulaC19H21N4O3S2+
Molecular Weight417.54 g/mol
Exact Mass417.10
IUPAC NameN-methyl-2-[4-(4-methylpyridin-1-ium-3-yl)phenyl]-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide
SMILESCc1cc[nH+]cc1-c1ccc(CC(=O)N(C)c2nc(C)c(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C19H20N4O3S2/c1-12-8-9-21-11-16(12)15-6-4-14(5-7-15)10-17(24)23(3)19-22-13(2)18(27-19)28(20,25)26/h4-9,11H,10H2,1-3H3,(H2,20,25,26)/p+1
InChIKeyHTWCMGOSIMSCMG-UHFFFAOYSA-O
XLogP2.09
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-(4-methylpyridin-1-ium-3-yl)phenyl]-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of N-methyl-2-[4-(4-methylpyridin-1-ium-3-yl)phenyl]-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide (CID 21051342) is N-methyl-2-[4-(4-methylpyridin-1-ium-3-yl)phenyl]-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for N-methyl-2-[4-(4-methylpyridin-1-ium-3-yl)phenyl]-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for N-methyl-2-[4-(4-methylpyridin-1-ium-3-yl)phenyl]-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide is Cc1cc[nH+]cc1-c1ccc(CC(=O)N(C)c2nc(C)c(S(N)(=O)=O)s2)cc1.
What is the InChIKey of N-methyl-2-[4-(4-methylpyridin-1-ium-3-yl)phenyl]-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is HTWCMGOSIMSCMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N4O3S2/c1-12-8-9-21-11-16(12)15-6-4-14(5-7-15)10-17(24)23(3)19-22-13(2)18(27-19)28(20,25)26/h4-9,11H,10H2,1-3H3,(H2,20,25,26)/p+1.
What are the key properties of N-methyl-2-[4-(4-methylpyridin-1-ium-3-yl)phenyl]-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide?
N-methyl-2-[4-(4-methylpyridin-1-ium-3-yl)phenyl]-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 417.54 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-(4-methylpyridin-1-ium-3-yl)phenyl]-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 21051342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).