N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-morpholin-4-yl-3-nitrobenzamide

C22H20N6O5S — CID 108728721

IUPACN-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCOc1ccccc1-c1csc2nc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)nn12
InChIInChI=1S/C22H20N6O5S/c1-32-19-5-3-2-4-15(19)18-13-34-22-24-21(25-27(18)22)23-20(29)14-6-7-16(17(12-14)28(30)31)26-8-10-33-11-9-26/h2-7,12-13H,8-11H2,1H3,(H,23,25,29)
InChIKeyMDLJYPJGLDCBQQ-UHFFFAOYSA-N
MW480.51 g/mol
LogP3.46
Rot. Bonds6

About N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-morpholin-4-yl-3-nitrobenzamide

N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 108728721) has the molecular formula C22H20N6O5S and a molecular weight of 480.51 g/mol. Its IUPAC name is N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID108728721
Molecular FormulaC22H20N6O5S
Molecular Weight480.51 g/mol
Exact Mass480.12
IUPAC NameN-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCOc1ccccc1-c1csc2nc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)nn12
InChIInChI=1S/C22H20N6O5S/c1-32-19-5-3-2-4-15(19)18-13-34-22-24-21(25-27(18)22)23-20(29)14-6-7-16(17(12-14)28(30)31)26-8-10-33-11-9-26/h2-7,12-13H,8-11H2,1H3,(H,23,25,29)
InChIKeyMDLJYPJGLDCBQQ-UHFFFAOYSA-N
XLogP3.46
TPSA124.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzamide
CID 108728711
N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide
CID 108728735
4-bromo-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108728841
4-morpholin-4-yl-3-nitro-N-pyrimidin-2-ylbenzamide
CID 23931407
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
3,4-dimethoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127084
N-(4-chloro-2,5-dimethoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2979765
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17116585
4-morpholin-4-yl-3-nitro-N-(2-nitrophenyl)benzamide
CID 4089078
N-[5-[(2-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4092833
4-methyl-3,5-dinitro-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide
CID 108727829
N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalene-1-carboxamide
CID 108752665

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-morpholin-4-yl-3-nitrobenzamide (CID 108728721) is N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-morpholin-4-yl-3-nitrobenzamide is COc1ccccc1-c1csc2nc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)nn12.
What is the InChIKey of N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is MDLJYPJGLDCBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O5S/c1-32-19-5-3-2-4-15(19)18-13-34-22-24-21(25-27(18)22)23-20(29)14-6-7-16(17(12-14)28(30)31)26-8-10-33-11-9-26/h2-7,12-13H,8-11H2,1H3,(H,23,25,29).
What are the key properties of N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-morpholin-4-yl-3-nitrobenzamide?
N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 480.51 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 108728721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).