2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)cyclohexane-1-carboxamide

C26H23N5O3S — CID 108727927

IUPAC2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)cyclohexane-1-carboxamide
SMILESO=C(Nc1nc2scc(-c3ccccc3)n2n1)C1CCCCC1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H23N5O3S/c32-22(27-25-28-26-31(29-25)21(15-35-26)16-8-2-1-3-9-16)18-11-5-4-10-17(18)14-30-23(33)19-12-6-7-13-20(19)24(30)34/h1-3,6-9,12-13,15,17-18H,4-5,10-11,14H2,(H,27,29,32)
InChIKeySJZNKKZIDZHBQM-UHFFFAOYSA-N
MW485.57 g/mol
LogP4.50
Rot. Bonds5

About 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)cyclohexane-1-carboxamide

2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)cyclohexane-1-carboxamide (PubChem CID 108727927) has the molecular formula C26H23N5O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)cyclohexane-1-carboxamide
PubChem CID108727927
Molecular FormulaC26H23N5O3S
Molecular Weight485.57 g/mol
Exact Mass485.15
IUPAC Name2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)cyclohexane-1-carboxamide
SMILESO=C(Nc1nc2scc(-c3ccccc3)n2n1)C1CCCCC1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H23N5O3S/c32-22(27-25-28-26-31(29-25)21(15-35-26)16-8-2-1-3-9-16)18-11-5-4-10-17(18)14-30-23(33)19-12-6-7-13-20(19)24(30)34/h1-3,6-9,12-13,15,17-18H,4-5,10-11,14H2,(H,27,29,32)
InChIKeySJZNKKZIDZHBQM-UHFFFAOYSA-N
XLogP4.50
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)cyclohexane-1-carboxamide (CID 108727927) is 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)cyclohexane-1-carboxamide is O=C(Nc1nc2scc(-c3ccccc3)n2n1)C1CCCCC1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)cyclohexane-1-carboxamide?
The InChIKey is SJZNKKZIDZHBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3S/c32-22(27-25-28-26-31(29-25)21(15-35-26)16-8-2-1-3-9-16)18-11-5-4-10-17(18)14-30-23(33)19-12-6-7-13-20(19)24(30)34/h1-3,6-9,12-13,15,17-18H,4-5,10-11,14H2,(H,27,29,32).
What are the key properties of 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)cyclohexane-1-carboxamide?
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)cyclohexane-1-carboxamide has a molecular weight of 485.57 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 108727927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).