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

C20H21N3O3S — CID 112764357

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide
SMILESCC(C(=O)Nc1ccc(-c2nccs2)cc1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C20H21N3O3S/c1-12(23-19(25)15-4-2-3-5-16(15)20(23)26)17(24)22-14-8-6-13(7-9-14)18-21-10-11-27-18/h6-12,15-16H,2-5H2,1H3,(H,22,24)
InChIKeyWTGFPZQKNRCEPS-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.31
Rot. Bonds4

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

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide (PubChem CID 112764357) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide
PubChem CID112764357
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide
SMILESCC(C(=O)Nc1ccc(-c2nccs2)cc1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C20H21N3O3S/c1-12(23-19(25)15-4-2-3-5-16(15)20(23)26)17(24)22-14-8-6-13(7-9-14)18-21-10-11-27-18/h6-12,15-16H,2-5H2,1H3,(H,22,24)
InChIKeyWTGFPZQKNRCEPS-UHFFFAOYSA-N
XLogP3.31
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.31
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-[4-(1,3-thiazol-2-yl)phenyl]propanamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide (CID 112764357) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide is CC(C(=O)Nc1ccc(-c2nccs2)cc1)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide?
The InChIKey is WTGFPZQKNRCEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-12(23-19(25)15-4-2-3-5-16(15)20(23)26)17(24)22-14-8-6-13(7-9-14)18-21-10-11-27-18/h6-12,15-16H,2-5H2,1H3,(H,22,24).
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide has a molecular weight of 383.47 g/mol, XLogP of 3.31, 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-[4-(1,3-thiazol-2-yl)phenyl]propanamide is sourced from PubChem (CID 112764357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).