3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide

C22H21N3O4S — CID 46278131

IUPAC3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide
SMILESCOc1ccc(C(CC(=O)Nc2nccs2)N2Cc3ccccc3C2=O)cc1OC
InChIInChI=1S/C22H21N3O4S/c1-28-18-8-7-14(11-19(18)29-2)17(12-20(26)24-22-23-9-10-30-22)25-13-15-5-3-4-6-16(15)21(25)27/h3-11,17H,12-13H2,1-2H3,(H,23,24,26)
InChIKeyDUMBVSRGAAJGKQ-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.89
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide

3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 46278131) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide
PubChem CID46278131
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide
SMILESCOc1ccc(C(CC(=O)Nc2nccs2)N2Cc3ccccc3C2=O)cc1OC
InChIInChI=1S/C22H21N3O4S/c1-28-18-8-7-14(11-19(18)29-2)17(12-20(26)24-22-23-9-10-30-22)25-13-15-5-3-4-6-16(15)21(25)27/h3-11,17H,12-13H2,1-2H3,(H,23,24,26)
InChIKeyDUMBVSRGAAJGKQ-UHFFFAOYSA-N
XLogP3.89
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide (CID 46278131) is 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide is COc1ccc(C(CC(=O)Nc2nccs2)N2Cc3ccccc3C2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is DUMBVSRGAAJGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-28-18-8-7-14(11-19(18)29-2)17(12-20(26)24-22-23-9-10-30-22)25-13-15-5-3-4-6-16(15)21(25)27/h3-11,17H,12-13H2,1-2H3,(H,23,24,26).
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide?
3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 423.49 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 46278131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).