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

C25H22N4O5S — CID 55670604

IUPAC1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N1CCCC1C(=O)Nc1nccs1
InChIInChI=1S/C25H22N4O5S/c1-34-20-9-8-15(14-29-22(31)16-5-2-3-6-17(16)23(29)32)13-18(20)24(33)28-11-4-7-19(28)21(30)27-25-26-10-12-35-25/h2-3,5-6,8-10,12-13,19H,4,7,11,14H2,1H3,(H,26,27,30)
InChIKeySBTMWWIONSFBDE-UHFFFAOYSA-N
MW490.54 g/mol
LogP3.19
Rot. Bonds6

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

1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 55670604) has the molecular formula C25H22N4O5S and a molecular weight of 490.54 g/mol. Its IUPAC name is 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID55670604
Molecular FormulaC25H22N4O5S
Molecular Weight490.54 g/mol
Exact Mass490.13
IUPAC Name1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N1CCCC1C(=O)Nc1nccs1
InChIInChI=1S/C25H22N4O5S/c1-34-20-9-8-15(14-29-22(31)16-5-2-3-6-17(16)23(29)32)13-18(20)24(33)28-11-4-7-19(28)21(30)27-25-26-10-12-35-25/h2-3,5-6,8-10,12-13,19H,4,7,11,14H2,1H3,(H,26,27,30)
InChIKeySBTMWWIONSFBDE-UHFFFAOYSA-N
XLogP3.19
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 55670604) is 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N1CCCC1C(=O)Nc1nccs1.
What is the InChIKey of 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is SBTMWWIONSFBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5S/c1-34-20-9-8-15(14-29-22(31)16-5-2-3-6-17(16)23(29)32)13-18(20)24(33)28-11-4-7-19(28)21(30)27-25-26-10-12-35-25/h2-3,5-6,8-10,12-13,19H,4,7,11,14H2,1H3,(H,26,27,30).
What are the key properties of 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 490.54 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55670604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).