2-(3-methoxypropyl)-1,3-dioxo-N-(4-phenyl-1,3-thiazol-2-yl)isoindole-5-carboxamide

C22H19N3O4S — CID 17496752

IUPAC2-(3-methoxypropyl)-1,3-dioxo-N-(4-phenyl-1,3-thiazol-2-yl)isoindole-5-carboxamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccccc4)cs3)cc2C1=O
InChIInChI=1S/C22H19N3O4S/c1-29-11-5-10-25-20(27)16-9-8-15(12-17(16)21(25)28)19(26)24-22-23-18(13-30-22)14-6-3-2-4-7-14/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,23,24,26)
InChIKeyZNSXYVJFPYGOAP-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.69
Rot. Bonds7

About 2-(3-methoxypropyl)-1,3-dioxo-N-(4-phenyl-1,3-thiazol-2-yl)isoindole-5-carboxamide

2-(3-methoxypropyl)-1,3-dioxo-N-(4-phenyl-1,3-thiazol-2-yl)isoindole-5-carboxamide (PubChem CID 17496752) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-1,3-dioxo-N-(4-phenyl-1,3-thiazol-2-yl)isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(3-methoxypropyl)-1,3-dioxo-N-(4-phenyl-1,3-thiazol-2-yl)isoindole-5-carboxamide
PubChem CID17496752
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name2-(3-methoxypropyl)-1,3-dioxo-N-(4-phenyl-1,3-thiazol-2-yl)isoindole-5-carboxamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccccc4)cs3)cc2C1=O
InChIInChI=1S/C22H19N3O4S/c1-29-11-5-10-25-20(27)16-9-8-15(12-17(16)21(25)28)19(26)24-22-23-18(13-30-22)14-6-3-2-4-7-14/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,23,24,26)
InChIKeyZNSXYVJFPYGOAP-UHFFFAOYSA-N
XLogP3.69
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-dioxo-2-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)isoindole-5-carboxamide
CID 108769722
N-[4-[4-(2-methoxyethyl)phenyl]-1,3-thiazol-2-yl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 16557483
N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108750653
2-(3-methoxypropyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide
CID 108751805
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 17493085
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 17499132
9-oxo-N-(4-phenyl-1,3-thiazol-2-yl)fluorene-2-carboxamide
CID 16613201
2-(furan-2-ylmethyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,3-dioxoisoindole-5-carboxamide
CID 26066325
1,3-dioxo-2-prop-2-enyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide
CID 16550442
N-(2,6-dimethylphenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 3744208
2-butyl-1,3-dioxo-N-(4-propan-2-yl-1,3-thiazol-2-yl)isoindole-5-carboxamide
CID 24509689
N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108751645

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-1,3-dioxo-N-(4-phenyl-1,3-thiazol-2-yl)isoindole-5-carboxamide?
The IUPAC name of 2-(3-methoxypropyl)-1,3-dioxo-N-(4-phenyl-1,3-thiazol-2-yl)isoindole-5-carboxamide (CID 17496752) is 2-(3-methoxypropyl)-1,3-dioxo-N-(4-phenyl-1,3-thiazol-2-yl)isoindole-5-carboxamide.
What is the SMILES notation for 2-(3-methoxypropyl)-1,3-dioxo-N-(4-phenyl-1,3-thiazol-2-yl)isoindole-5-carboxamide?
The canonical SMILES for 2-(3-methoxypropyl)-1,3-dioxo-N-(4-phenyl-1,3-thiazol-2-yl)isoindole-5-carboxamide is COCCCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccccc4)cs3)cc2C1=O.
What is the InChIKey of 2-(3-methoxypropyl)-1,3-dioxo-N-(4-phenyl-1,3-thiazol-2-yl)isoindole-5-carboxamide?
The InChIKey is ZNSXYVJFPYGOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-29-11-5-10-25-20(27)16-9-8-15(12-17(16)21(25)28)19(26)24-22-23-18(13-30-22)14-6-3-2-4-7-14/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,23,24,26).
What are the key properties of 2-(3-methoxypropyl)-1,3-dioxo-N-(4-phenyl-1,3-thiazol-2-yl)isoindole-5-carboxamide?
2-(3-methoxypropyl)-1,3-dioxo-N-(4-phenyl-1,3-thiazol-2-yl)isoindole-5-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-1,3-dioxo-N-(4-phenyl-1,3-thiazol-2-yl)isoindole-5-carboxamide is sourced from PubChem (CID 17496752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).