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

C21H22FN3O3S — CID 8857761

IUPAC3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
SMILESO=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ncc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C21H22FN3O3S/c22-14-7-5-13(6-8-14)11-15-12-23-21(29-15)24-18(26)9-10-25-19(27)16-3-1-2-4-17(16)20(25)28/h5-8,12,16-17H,1-4,9-11H2,(H,23,24,26)/t16-,17-/m1/s1
InChIKeyRKSORKIUBBPAPA-IAGOWNOFSA-N
MW415.49 g/mol
LogP3.38
Rot. Bonds6

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

3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 8857761) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
PubChem CID8857761
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
SMILESO=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ncc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C21H22FN3O3S/c22-14-7-5-13(6-8-14)11-15-12-23-21(29-15)24-18(26)9-10-25-19(27)16-3-1-2-4-17(16)20(25)28/h5-8,12,16-17H,1-4,9-11H2,(H,23,24,26)/t16-,17-/m1/s1
InChIKeyRKSORKIUBBPAPA-IAGOWNOFSA-N
XLogP3.38
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 17034915
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CID 26011114
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3-thiazol-2-yl)propanamide
CID 8916094
3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 17033669
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CID 17034994
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CID 55371704
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CID 60600982

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide (CID 8857761) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide is O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ncc(Cc2ccc(F)cc2)s1.
What is the InChIKey of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide?
The InChIKey is RKSORKIUBBPAPA-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c22-14-7-5-13(6-8-14)11-15-12-23-21(29-15)24-18(26)9-10-25-19(27)16-3-1-2-4-17(16)20(25)28/h5-8,12,16-17H,1-4,9-11H2,(H,23,24,26)/t16-,17-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide?
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 415.49 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 8857761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).