2-(2,5-dimethylphenyl)-1,3-dioxo-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]isoindole-5-carboxamide

C26H20N4O3S — CID 108770898

IUPAC2-(2,5-dimethylphenyl)-1,3-dioxo-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]isoindole-5-carboxamide
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)NCc4csc(-c5cccnc5)n4)cc3C2=O)c1
InChIInChI=1S/C26H20N4O3S/c1-15-5-6-16(2)22(10-15)30-25(32)20-8-7-17(11-21(20)26(30)33)23(31)28-13-19-14-34-24(29-19)18-4-3-9-27-12-18/h3-12,14H,13H2,1-2H3,(H,28,31)
InChIKeyPPPFZOSADOTKDQ-UHFFFAOYSA-N
MW468.54 g/mol
LogP4.55
Rot. Bonds5

About 2-(2,5-dimethylphenyl)-1,3-dioxo-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]isoindole-5-carboxamide

2-(2,5-dimethylphenyl)-1,3-dioxo-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]isoindole-5-carboxamide (PubChem CID 108770898) has the molecular formula C26H20N4O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-1,3-dioxo-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-1,3-dioxo-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]isoindole-5-carboxamide
PubChem CID108770898
Molecular FormulaC26H20N4O3S
Molecular Weight468.54 g/mol
Exact Mass468.13
IUPAC Name2-(2,5-dimethylphenyl)-1,3-dioxo-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]isoindole-5-carboxamide
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)NCc4csc(-c5cccnc5)n4)cc3C2=O)c1
InChIInChI=1S/C26H20N4O3S/c1-15-5-6-16(2)22(10-15)30-25(32)20-8-7-17(11-21(20)26(30)33)23(31)28-13-19-14-34-24(29-19)18-4-3-9-27-12-18/h3-12,14H,13H2,1-2H3,(H,28,31)
InChIKeyPPPFZOSADOTKDQ-UHFFFAOYSA-N
XLogP4.55
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,5-dimethylphenyl)-1,3-dioxo-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]isoindole-5-carboxamide?
The IUPAC name of 2-(2,5-dimethylphenyl)-1,3-dioxo-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]isoindole-5-carboxamide (CID 108770898) is 2-(2,5-dimethylphenyl)-1,3-dioxo-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-1,3-dioxo-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]isoindole-5-carboxamide?
The canonical SMILES for 2-(2,5-dimethylphenyl)-1,3-dioxo-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]isoindole-5-carboxamide is Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)NCc4csc(-c5cccnc5)n4)cc3C2=O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-1,3-dioxo-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]isoindole-5-carboxamide?
The InChIKey is PPPFZOSADOTKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3S/c1-15-5-6-16(2)22(10-15)30-25(32)20-8-7-17(11-21(20)26(30)33)23(31)28-13-19-14-34-24(29-19)18-4-3-9-27-12-18/h3-12,14H,13H2,1-2H3,(H,28,31).
What are the key properties of 2-(2,5-dimethylphenyl)-1,3-dioxo-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]isoindole-5-carboxamide?
2-(2,5-dimethylphenyl)-1,3-dioxo-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]isoindole-5-carboxamide has a molecular weight of 468.54 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-1,3-dioxo-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]isoindole-5-carboxamide is sourced from PubChem (CID 108770898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).