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

C17H20N4O3S — CID 128926926

IUPAC3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)propanamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)NCc1cn2ccsc2n1
InChIInChI=1S/C17H20N4O3S/c22-14(18-9-11-10-20-7-8-25-17(20)19-11)5-6-21-15(23)12-3-1-2-4-13(12)16(21)24/h7-8,10,12-13H,1-6,9H2,(H,18,22)
InChIKeyHFDKDGXIQRVNDZ-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.58
Rot. Bonds5

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

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)propanamide (PubChem CID 128926926) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)propanamide
PubChem CID128926926
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)propanamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)NCc1cn2ccsc2n1
InChIInChI=1S/C17H20N4O3S/c22-14(18-9-11-10-20-7-8-25-17(20)19-11)5-6-21-15(23)12-3-1-2-4-13(12)16(21)24/h7-8,10,12-13H,1-6,9H2,(H,18,22)
InChIKeyHFDKDGXIQRVNDZ-UHFFFAOYSA-N
XLogP1.58
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)acetamide
CID 134027755
1-cyclopentyl-3-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)urea
CID 110661647
N-[[4-(dimethylamino)phenyl]methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 51207782
1-cycloheptyl-2-imidazo[2,1-b][1,3]thiazol-6-ylethanol
CID 115332915
3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylamino)-1-methylpyrrolidine-2,5-dione
CID 115331702
[2-[(imidazo[2,1-b][1,3]thiazol-6-ylmethylamino)methyl]cyclohexyl]methanol
CID 115331705
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 9483290
N-cyclopropyl-4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylamino)butanamide
CID 115331723
N-[2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylamino)-2-oxoethyl]-2,2-dimethylpropanamide
CID 134027782
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 51652302
[(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 11928742
N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-phenylsulfanylacetamide
CID 52569566

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)propanamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)propanamide (CID 128926926) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)propanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)propanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)propanamide is O=C(CCN1C(=O)C2CCCCC2C1=O)NCc1cn2ccsc2n1.
What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)propanamide?
The InChIKey is HFDKDGXIQRVNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c22-14(18-9-11-10-20-7-8-25-17(20)19-11)5-6-21-15(23)12-3-1-2-4-13(12)16(21)24/h7-8,10,12-13H,1-6,9H2,(H,18,22).
What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)propanamide?
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)propanamide has a molecular weight of 360.44 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)propanamide is sourced from PubChem (CID 128926926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).