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

C16H21N3O3S — CID 86825843

IUPAC3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide
SMILESCc1ncc(CNC(=O)CCN2C(=O)C3CCCCC3C2=O)s1
InChIInChI=1S/C16H21N3O3S/c1-10-17-8-11(23-10)9-18-14(20)6-7-19-15(21)12-4-2-3-5-13(12)16(19)22/h8,12-13H,2-7,9H2,1H3,(H,18,20)
InChIKeyLEIIHWLCOFIDFC-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.63
Rot. Bonds5

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

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide (PubChem CID 86825843) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide
PubChem CID86825843
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide
SMILESCc1ncc(CNC(=O)CCN2C(=O)C3CCCCC3C2=O)s1
InChIInChI=1S/C16H21N3O3S/c1-10-17-8-11(23-10)9-18-14(20)6-7-19-15(21)12-4-2-3-5-13(12)16(19)22/h8,12-13H,2-7,9H2,1H3,(H,18,20)
InChIKeyLEIIHWLCOFIDFC-UHFFFAOYSA-N
XLogP1.63
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.63
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 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide (CID 86825843) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide is Cc1ncc(CNC(=O)CCN2C(=O)C3CCCCC3C2=O)s1.
What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide?
The InChIKey is LEIIHWLCOFIDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-10-17-8-11(23-10)9-18-14(20)6-7-19-15(21)12-4-2-3-5-13(12)16(19)22/h8,12-13H,2-7,9H2,1H3,(H,18,20).
What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide?
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide has a molecular weight of 335.43 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide is sourced from PubChem (CID 86825843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).