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

C26H30N6O5S — CID 59332033

IUPAC2-[6-[2-(2-methoxyethoxy)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCOCCOCCOc1ccc2c(c1)CN(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2=O
InChIInChI=1S/C26H30N6O5S/c1-35-10-11-36-12-13-37-19-2-3-20-18(14-19)16-32(25(20)34)26-30-22(17-38-26)24(33)29-21-15-28-5-4-23(21)31-8-6-27-7-9-31/h2-5,14-15,17,27H,6-13,16H2,1H3,(H,29,33)
InChIKeyTUYWUAYLWXDECS-UHFFFAOYSA-N
MW538.63 g/mol
LogP2.40
Rot. Bonds11

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

2-[6-[2-(2-methoxyethoxy)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 59332033) has the molecular formula C26H30N6O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is 2-[6-[2-(2-methoxyethoxy)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[6-[2-(2-methoxyethoxy)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID59332033
Molecular FormulaC26H30N6O5S
Molecular Weight538.63 g/mol
Exact Mass538.20
IUPAC Name2-[6-[2-(2-methoxyethoxy)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCOCCOCCOc1ccc2c(c1)CN(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2=O
InChIInChI=1S/C26H30N6O5S/c1-35-10-11-36-12-13-37-19-2-3-20-18(14-19)16-32(25(20)34)26-30-22(17-38-26)24(33)29-21-15-28-5-4-23(21)31-8-6-27-7-9-31/h2-5,14-15,17,27H,6-13,16H2,1H3,(H,29,33)
InChIKeyTUYWUAYLWXDECS-UHFFFAOYSA-N
XLogP2.40
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(2-methoxyethoxy)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[6-[2-(2-methoxyethoxy)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 59332033) is 2-[6-[2-(2-methoxyethoxy)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-[6-[2-(2-methoxyethoxy)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[6-[2-(2-methoxyethoxy)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is COCCOCCOc1ccc2c(c1)CN(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2=O.
What is the InChIKey of 2-[6-[2-(2-methoxyethoxy)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is TUYWUAYLWXDECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5S/c1-35-10-11-36-12-13-37-19-2-3-20-18(14-19)16-32(25(20)34)26-30-22(17-38-26)24(33)29-21-15-28-5-4-23(21)31-8-6-27-7-9-31/h2-5,14-15,17,27H,6-13,16H2,1H3,(H,29,33).
What are the key properties of 2-[6-[2-(2-methoxyethoxy)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-[6-[2-(2-methoxyethoxy)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 538.63 g/mol, XLogP of 2.40, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(2-methoxyethoxy)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59332033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).