N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide

C25H28N5O2S+ — CID 123497789

IUPACN-[(1-hydroxypyridin-1-ium-3-yl)methyl]-8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide
SMILESCc1ccc(-c2cnc3c(N4CCC(C)CC4)cc(C(=O)NCc4ccc[n+](O)c4)cn23)s1
InChIInChI=1S/C25H27N5O2S/c1-17-7-10-28(11-8-17)21-12-20(25(31)27-13-19-4-3-9-29(32)15-19)16-30-22(14-26-24(21)30)23-6-5-18(2)33-23/h3-6,9,12,14-17H,7-8,10-11,13H2,1-2H3,(H-,27,31,32)/p+1
InChIKeyLZMAIQQVMLRZBZ-UHFFFAOYSA-O
MW462.60 g/mol
LogP4.06
Rot. Bonds5

About N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide

N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide (PubChem CID 123497789) has the molecular formula C25H28N5O2S+ and a molecular weight of 462.60 g/mol. Its IUPAC name is N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(1-hydroxypyridin-1-ium-3-yl)methyl]-8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide
PubChem CID123497789
Molecular FormulaC25H28N5O2S+
Molecular Weight462.60 g/mol
Exact Mass462.20
IUPAC NameN-[(1-hydroxypyridin-1-ium-3-yl)methyl]-8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide
SMILESCc1ccc(-c2cnc3c(N4CCC(C)CC4)cc(C(=O)NCc4ccc[n+](O)c4)cn23)s1
InChIInChI=1S/C25H27N5O2S/c1-17-7-10-28(11-8-17)21-12-20(25(31)27-13-19-4-3-9-29(32)15-19)16-30-22(14-26-24(21)30)23-6-5-18(2)33-23/h3-6,9,12,14-17H,7-8,10-11,13H2,1-2H3,(H-,27,31,32)/p+1
InChIKeyLZMAIQQVMLRZBZ-UHFFFAOYSA-O
XLogP4.06
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide?
The IUPAC name of N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide (CID 123497789) is N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide.
What is the SMILES notation for N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide?
The canonical SMILES for N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide is Cc1ccc(-c2cnc3c(N4CCC(C)CC4)cc(C(=O)NCc4ccc[n+](O)c4)cn23)s1.
What is the InChIKey of N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide?
The InChIKey is LZMAIQQVMLRZBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27N5O2S/c1-17-7-10-28(11-8-17)21-12-20(25(31)27-13-19-4-3-9-29(32)15-19)16-30-22(14-26-24(21)30)23-6-5-18(2)33-23/h3-6,9,12,14-17H,7-8,10-11,13H2,1-2H3,(H-,27,31,32)/p+1.
What are the key properties of N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide?
N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide has a molecular weight of 462.60 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide is sourced from PubChem (CID 123497789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).