2-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide

C26H30N6O3S — CID 59332426

IUPAC2-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESCN(C)CCOc1ccc2c(c1)CN(c1nc(C(=O)Nc3ccccc3N3CCNCC3)cs1)C2=O
InChIInChI=1S/C26H30N6O3S/c1-30(2)13-14-35-19-7-8-20-18(15-19)16-32(25(20)34)26-29-22(17-36-26)24(33)28-21-5-3-4-6-23(21)31-11-9-27-10-12-31/h3-8,15,17,27H,9-14,16H2,1-2H3,(H,28,33)
InChIKeyDUZNDIOBUAEBNM-UHFFFAOYSA-N
MW506.63 g/mol
LogP2.91
Rot. Bonds8

About 2-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide

2-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 59332426) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is 2-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID59332426
Molecular FormulaC26H30N6O3S
Molecular Weight506.63 g/mol
Exact Mass506.21
IUPAC Name2-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESCN(C)CCOc1ccc2c(c1)CN(c1nc(C(=O)Nc3ccccc3N3CCNCC3)cs1)C2=O
InChIInChI=1S/C26H30N6O3S/c1-30(2)13-14-35-19-7-8-20-18(15-19)16-32(25(20)34)26-29-22(17-36-26)24(33)28-21-5-3-4-6-23(21)31-11-9-27-10-12-31/h3-8,15,17,27H,9-14,16H2,1-2H3,(H,28,33)
InChIKeyDUZNDIOBUAEBNM-UHFFFAOYSA-N
XLogP2.91
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (CID 59332426) is 2-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is CN(C)CCOc1ccc2c(c1)CN(c1nc(C(=O)Nc3ccccc3N3CCNCC3)cs1)C2=O.
What is the InChIKey of 2-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is DUZNDIOBUAEBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-30(2)13-14-35-19-7-8-20-18(15-19)16-32(25(20)34)26-29-22(17-36-26)24(33)28-21-5-3-4-6-23(21)31-11-9-27-10-12-31/h3-8,15,17,27H,9-14,16H2,1-2H3,(H,28,33).
What are the key properties of 2-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
2-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 506.63 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59332426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).