1-(1,3-benzodioxol-5-yl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

C24H18N4O6S — CID 108803858

IUPAC1-(1,3-benzodioxol-5-yl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1ncc(CN2C(=O)c3ccccc3C2=O)s1)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C24H18N4O6S/c29-20-7-13(10-27(20)14-5-6-18-19(8-14)34-12-33-18)21(30)26-24-25-9-15(35-24)11-28-22(31)16-3-1-2-4-17(16)23(28)32/h1-6,8-9,13H,7,10-12H2,(H,25,26,30)
InChIKeyFDPBFORFEGUKFQ-UHFFFAOYSA-N
MW490.50 g/mol
LogP2.66
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 108803858) has the molecular formula C24H18N4O6S and a molecular weight of 490.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID108803858
Molecular FormulaC24H18N4O6S
Molecular Weight490.50 g/mol
Exact Mass490.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1ncc(CN2C(=O)c3ccccc3C2=O)s1)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C24H18N4O6S/c29-20-7-13(10-27(20)14-5-6-18-19(8-14)34-12-33-18)21(30)26-24-25-9-15(35-24)11-28-22(31)16-3-1-2-4-17(16)23(28)32/h1-6,8-9,13H,7,10-12H2,(H,25,26,30)
InChIKeyFDPBFORFEGUKFQ-UHFFFAOYSA-N
XLogP2.66
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]-1,3-thiazole-5-carboxamide
CID 71447862
N-Benzo[1,3]dioxol-5-yl-N-(benzylcarbamoyl-methyl)-N'-thiazol-2-yl-succinamide
CID 3205301
N-Benzo[1,3]dioxol-5-yl-N-[(4-methoxy-benzylcarbamoyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205333
N-Benzo[1,3]dioxol-5-yl-N-[(4-fluoro-benzylcarbamoyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205360
N-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide
CID 117090152
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 163254863
1-(1,3-benzodioxol-5-yl)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 55611296
N-(1,3-benzodioxol-5-yl)-2-[3-[(3-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-1,3-thiazole-5-carboxamide
CID 71448053
N-(1,3-benzodioxol-5-yl)-2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazole-5-carboxamide
CID 117084817
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 117086746
N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)-1,3-thiazole-5-carboxamide
CID 117088182
N-[4-[2-oxo-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 11270186

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 108803858) is 1-(1,3-benzodioxol-5-yl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is O=C(Nc1ncc(CN2C(=O)c3ccccc3C2=O)s1)C1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is FDPBFORFEGUKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O6S/c29-20-7-13(10-27(20)14-5-6-18-19(8-14)34-12-33-18)21(30)26-24-25-9-15(35-24)11-28-22(31)16-3-1-2-4-17(16)23(28)32/h1-6,8-9,13H,7,10-12H2,(H,25,26,30).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 490.50 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108803858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).