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

C18H20N5O3S2+ — CID 21051272

IUPAC2-[4-(3-aminopyridin-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+]cccc3N)cc2)sc1S(N)(=O)=O
InChIInChI=1S/C18H19N5O3S2/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,10,19H2,1-2H3,(H2,20,25,26)/p+1
InChIKeyFCCTVSZQQXLEHF-UHFFFAOYSA-O
MW418.52 g/mol
LogP1.37
Rot. Bonds5

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

2-[4-(3-aminopyridin-1-ium-2-yl)phenyl]-N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide (PubChem CID 21051272) has the molecular formula C18H20N5O3S2+ and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[4-(3-aminopyridin-1-ium-2-yl)phenyl]-N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(3-aminopyridin-1-ium-2-yl)phenyl]-N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide
PubChem CID21051272
Molecular FormulaC18H20N5O3S2+
Molecular Weight418.52 g/mol
Exact Mass418.10
IUPAC Name2-[4-(3-aminopyridin-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+]cccc3N)cc2)sc1S(N)(=O)=O
InChIInChI=1S/C18H19N5O3S2/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,10,19H2,1-2H3,(H2,20,25,26)/p+1
InChIKeyFCCTVSZQQXLEHF-UHFFFAOYSA-O
XLogP1.37
TPSA133.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminopyridin-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-aminopyridin-1-ium-2-yl)phenyl]-N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide (CID 21051272) is 2-[4-(3-aminopyridin-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-aminopyridin-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-aminopyridin-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+]cccc3N)cc2)sc1S(N)(=O)=O.
What is the InChIKey of 2-[4-(3-aminopyridin-1-ium-2-yl)phenyl]-N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is FCCTVSZQQXLEHF-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N5O3S2/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,10,19H2,1-2H3,(H2,20,25,26)/p+1.
What are the key properties of 2-[4-(3-aminopyridin-1-ium-2-yl)phenyl]-N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide?
2-[4-(3-aminopyridin-1-ium-2-yl)phenyl]-N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 418.52 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminopyridin-1-ium-2-yl)phenyl]-N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 21051272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).