2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide

C15H19N3O3S — CID 86846605

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
SMILESCc1ncc(CNC(=O)CN2C(=O)C3CCCCC3C2=O)s1
InChIInChI=1S/C15H19N3O3S/c1-9-16-6-10(22-9)7-17-13(19)8-18-14(20)11-4-2-3-5-12(11)15(18)21/h6,11-12H,2-5,7-8H2,1H3,(H,17,19)
InChIKeyFUQGUAUYPFTRKG-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.24
Rot. Bonds4

About 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide (PubChem CID 86846605) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
PubChem CID86846605
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
SMILESCc1ncc(CNC(=O)CN2C(=O)C3CCCCC3C2=O)s1
InChIInChI=1S/C15H19N3O3S/c1-9-16-6-10(22-9)7-17-13(19)8-18-14(20)11-4-2-3-5-12(11)15(18)21/h6,11-12H,2-5,7-8H2,1H3,(H,17,19)
InChIKeyFUQGUAUYPFTRKG-UHFFFAOYSA-N
XLogP1.24
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide (CID 86846605) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide is Cc1ncc(CNC(=O)CN2C(=O)C3CCCCC3C2=O)s1.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide?
The InChIKey is FUQGUAUYPFTRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-9-16-6-10(22-9)7-17-13(19)8-18-14(20)11-4-2-3-5-12(11)15(18)21/h6,11-12H,2-5,7-8H2,1H3,(H,17,19).
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide has a molecular weight of 321.40 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide is sourced from PubChem (CID 86846605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).