N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide

C21H21N3O5S — CID 24816721

IUPACN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
SMILESCOc1ccc(-c2csc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)n2)cc1OC
InChIInChI=1S/C21H21N3O5S/c1-28-16-8-7-12(9-17(16)29-2)15-11-30-21(22-15)23-18(25)10-24-19(26)13-5-3-4-6-14(13)20(24)27/h3-4,7-9,11,13-14H,5-6,10H2,1-2H3,(H,22,23,25)
InChIKeyUZOHNHKUCYISLW-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.72
Rot. Bonds6

About N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide

N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide (PubChem CID 24816721) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
PubChem CID24816721
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC NameN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
SMILESCOc1ccc(-c2csc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)n2)cc1OC
InChIInChI=1S/C21H21N3O5S/c1-28-16-8-7-12(9-17(16)29-2)15-11-30-21(22-15)23-18(25)10-24-19(26)13-5-3-4-6-14(13)20(24)27/h3-4,7-9,11,13-14H,5-6,10H2,1-2H3,(H,22,23,25)
InChIKeyUZOHNHKUCYISLW-UHFFFAOYSA-N
XLogP2.72
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide (CID 24816721) is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide.
What is the SMILES notation for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The canonical SMILES for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide is COc1ccc(-c2csc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)n2)cc1OC.
What is the InChIKey of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The InChIKey is UZOHNHKUCYISLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-28-16-8-7-12(9-17(16)29-2)15-11-30-21(22-15)23-18(25)10-24-19(26)13-5-3-4-6-14(13)20(24)27/h3-4,7-9,11,13-14H,5-6,10H2,1-2H3,(H,22,23,25).
What are the key properties of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide has a molecular weight of 427.48 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide is sourced from PubChem (CID 24816721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).