2-(3-methoxypropyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide

C23H19N5O4S — CID 108751805

IUPAC2-(3-methoxypropyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)Nc3nc4scc(-c5ccccc5)n4n3)cc2C1=O
InChIInChI=1S/C23H19N5O4S/c1-32-11-5-10-27-20(30)16-9-8-15(12-17(16)21(27)31)19(29)24-22-25-23-28(26-22)18(13-33-23)14-6-3-2-4-7-14/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,24,26,29)
InChIKeyVMPWMVCRZZAFCO-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.34
Rot. Bonds7

About 2-(3-methoxypropyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide

2-(3-methoxypropyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide (PubChem CID 108751805) has the molecular formula C23H19N5O4S and a molecular weight of 461.50 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(3-methoxypropyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide
PubChem CID108751805
Molecular FormulaC23H19N5O4S
Molecular Weight461.50 g/mol
Exact Mass461.12
IUPAC Name2-(3-methoxypropyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)Nc3nc4scc(-c5ccccc5)n4n3)cc2C1=O
InChIInChI=1S/C23H19N5O4S/c1-32-11-5-10-27-20(30)16-9-8-15(12-17(16)21(27)31)19(29)24-22-25-23-28(26-22)18(13-33-23)14-6-3-2-4-7-14/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,24,26,29)
InChIKeyVMPWMVCRZZAFCO-UHFFFAOYSA-N
XLogP3.34
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-dioxoisoindole-5-carboxamide
CID 108751967
N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108751645
2-(3-methoxypropyl)-1,3-dioxo-N-(4-phenyl-1,3-thiazol-2-yl)isoindole-5-carboxamide
CID 17496752
2-(2,5-dimethylphenyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide
CID 108751801
4-phenyl-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide
CID 108751770
4-hexoxy-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide
CID 108751813
3-phenoxy-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide
CID 108727778
N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108750653
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3,4-dimethylbenzamide
CID 108729041
N-(2,6-dimethylphenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 3744208
N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3,4-dimethoxybenzamide
CID 108752185
methyl 3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate
CID 108728393

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide?
The IUPAC name of 2-(3-methoxypropyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide (CID 108751805) is 2-(3-methoxypropyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide.
What is the SMILES notation for 2-(3-methoxypropyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide?
The canonical SMILES for 2-(3-methoxypropyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide is COCCCN1C(=O)c2ccc(C(=O)Nc3nc4scc(-c5ccccc5)n4n3)cc2C1=O.
What is the InChIKey of 2-(3-methoxypropyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide?
The InChIKey is VMPWMVCRZZAFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4S/c1-32-11-5-10-27-20(30)16-9-8-15(12-17(16)21(27)31)19(29)24-22-25-23-28(26-22)18(13-33-23)14-6-3-2-4-7-14/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,24,26,29).
What are the key properties of 2-(3-methoxypropyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide?
2-(3-methoxypropyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide has a molecular weight of 461.50 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide is sourced from PubChem (CID 108751805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).