N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]pyridine-4-carboxamide

C22H27N7O5S — CID 126505106

IUPACN-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]pyridine-4-carboxamide
SMILESCc1ncn(-c2cc(C(=O)NC(C)(C)COc3cccc4c3C(N)=NS(O)(O)N4)ccn2)c1CO
InChIInChI=1S/C22H27N7O5S/c1-13-16(10-30)29(12-25-13)18-9-14(7-8-24-18)21(31)26-22(2,3)11-34-17-6-4-5-15-19(17)20(23)28-35(32,33)27-15/h4-9,12,27,30,32-33H,10-11H2,1-3H3,(H2,23,28)(H,26,31)
InChIKeyDMEQJVGIHHKZMQ-UHFFFAOYSA-N
MW501.57 g/mol
LogP2.37
Rot. Bonds7

About N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]pyridine-4-carboxamide

N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]pyridine-4-carboxamide (PubChem CID 126505106) has the molecular formula C22H27N7O5S and a molecular weight of 501.57 g/mol. Its IUPAC name is N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]pyridine-4-carboxamide
PubChem CID126505106
Molecular FormulaC22H27N7O5S
Molecular Weight501.57 g/mol
Exact Mass501.18
IUPAC NameN-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]pyridine-4-carboxamide
SMILESCc1ncn(-c2cc(C(=O)NC(C)(C)COc3cccc4c3C(N)=NS(O)(O)N4)ccn2)c1CO
InChIInChI=1S/C22H27N7O5S/c1-13-16(10-30)29(12-25-13)18-9-14(7-8-24-18)21(31)26-22(2,3)11-34-17-6-4-5-15-19(17)20(23)28-35(32,33)27-15/h4-9,12,27,30,32-33H,10-11H2,1-3H3,(H2,23,28)(H,26,31)
InChIKeyDMEQJVGIHHKZMQ-UHFFFAOYSA-N
XLogP2.37
TPSA180.14 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 52.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]pyridine-4-carboxamide?
The IUPAC name of N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]pyridine-4-carboxamide (CID 126505106) is N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]pyridine-4-carboxamide is Cc1ncn(-c2cc(C(=O)NC(C)(C)COc3cccc4c3C(N)=NS(O)(O)N4)ccn2)c1CO.
What is the InChIKey of N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]pyridine-4-carboxamide?
The InChIKey is DMEQJVGIHHKZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O5S/c1-13-16(10-30)29(12-25-13)18-9-14(7-8-24-18)21(31)26-22(2,3)11-34-17-6-4-5-15-19(17)20(23)28-35(32,33)27-15/h4-9,12,27,30,32-33H,10-11H2,1-3H3,(H2,23,28)(H,26,31).
What are the key properties of N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]pyridine-4-carboxamide?
N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]pyridine-4-carboxamide has a molecular weight of 501.57 g/mol, XLogP of 2.37, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-amino-2,2-dihydroxy-1H-2λ4,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]pyridine-4-carboxamide is sourced from PubChem (CID 126505106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).