2-[5-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C25H29N7O3S — CID 24951969

IUPAC2-[5-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCN(C)CCOc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2
InChIInChI=1S/C25H29N7O3S/c1-30(2)11-12-35-18-4-3-17-15-32(24(34)19(17)13-18)25-29-21(16-36-25)23(33)28-20-14-27-6-5-22(20)31-9-7-26-8-10-31/h3-6,13-14,16,26H,7-12,15H2,1-2H3,(H,28,33)
InChIKeyNEMZCLOJFXDXBM-UHFFFAOYSA-N
MW507.62 g/mol
LogP2.30
Rot. Bonds8

About 2-[5-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

2-[5-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 24951969) has the molecular formula C25H29N7O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is 2-[5-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[5-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID24951969
Molecular FormulaC25H29N7O3S
Molecular Weight507.62 g/mol
Exact Mass507.21
IUPAC Name2-[5-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCN(C)CCOc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2
InChIInChI=1S/C25H29N7O3S/c1-30(2)11-12-35-18-4-3-17-15-32(24(34)19(17)13-18)25-29-21(16-36-25)23(33)28-20-14-27-6-5-22(20)31-9-7-26-8-10-31/h3-6,13-14,16,26H,7-12,15H2,1-2H3,(H,28,33)
InChIKeyNEMZCLOJFXDXBM-UHFFFAOYSA-N
XLogP2.30
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[5-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 24951969) is 2-[5-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[5-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[5-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is CN(C)CCOc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2.
What is the InChIKey of 2-[5-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is NEMZCLOJFXDXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3S/c1-30(2)11-12-35-18-4-3-17-15-32(24(34)19(17)13-18)25-29-21(16-36-25)23(33)28-20-14-27-6-5-22(20)31-9-7-26-8-10-31/h3-6,13-14,16,26H,7-12,15H2,1-2H3,(H,28,33).
What are the key properties of 2-[5-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-[5-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 507.62 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 24951969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).