2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide

C17H21N3O4S — CID 132972140

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide
SMILESCC(C(=O)N(C)CCc1nccs1)N1C(=O)C2C3CCC(O3)C2C1=O
InChIInChI=1S/C17H21N3O4S/c1-9(15(21)19(2)7-5-12-18-6-8-25-12)20-16(22)13-10-3-4-11(24-10)14(13)17(20)23/h6,8-11,13-14H,3-5,7H2,1-2H3
InChIKeyWVSGIKWAAMTJHX-UHFFFAOYSA-N
MW363.44 g/mol
LogP0.69
Rot. Bonds5

About 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide (PubChem CID 132972140) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide
PubChem CID132972140
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide
SMILESCC(C(=O)N(C)CCc1nccs1)N1C(=O)C2C3CCC(O3)C2C1=O
InChIInChI=1S/C17H21N3O4S/c1-9(15(21)19(2)7-5-12-18-6-8-25-12)20-16(22)13-10-3-4-11(24-10)14(13)17(20)23/h6,8-11,13-14H,3-5,7H2,1-2H3
InChIKeyWVSGIKWAAMTJHX-UHFFFAOYSA-N
XLogP0.69
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.69
H-Bond Donors ≤ 50
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-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide (CID 132972140) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide is CC(C(=O)N(C)CCc1nccs1)N1C(=O)C2C3CCC(O3)C2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide?
The InChIKey is WVSGIKWAAMTJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-9(15(21)19(2)7-5-12-18-6-8-25-12)20-16(22)13-10-3-4-11(24-10)14(13)17(20)23/h6,8-11,13-14H,3-5,7H2,1-2H3.
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide has a molecular weight of 363.44 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide is sourced from PubChem (CID 132972140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).