2-[5,6-bis(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C27H32N6O6S — CID 59332072

IUPAC2-[5,6-bis(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCOCCOc1cc2c(cc1OCCOC)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2
InChIInChI=1S/C27H32N6O6S/c1-36-9-11-38-23-13-18-16-33(26(35)19(18)14-24(23)39-12-10-37-2)27-31-21(17-40-27)25(34)30-20-15-29-4-3-22(20)32-7-5-28-6-8-32/h3-4,13-15,17,28H,5-12,16H2,1-2H3,(H,30,34)
InChIKeyYWNNWMMZRGPJTJ-UHFFFAOYSA-N
MW568.66 g/mol
LogP2.41
Rot. Bonds12

About 2-[5,6-bis(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

2-[5,6-bis(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 59332072) has the molecular formula C27H32N6O6S and a molecular weight of 568.66 g/mol. Its IUPAC name is 2-[5,6-bis(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[5,6-bis(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID59332072
Molecular FormulaC27H32N6O6S
Molecular Weight568.66 g/mol
Exact Mass568.21
IUPAC Name2-[5,6-bis(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCOCCOc1cc2c(cc1OCCOC)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2
InChIInChI=1S/C27H32N6O6S/c1-36-9-11-38-23-13-18-16-33(26(35)19(18)14-24(23)39-12-10-37-2)27-31-21(17-40-27)25(34)30-20-15-29-4-3-22(20)32-7-5-28-6-8-32/h3-4,13-15,17,28H,5-12,16H2,1-2H3,(H,30,34)
InChIKeyYWNNWMMZRGPJTJ-UHFFFAOYSA-N
XLogP2.41
TPSA127.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[5,6-bis(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[5,6-bis(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 59332072) is 2-[5,6-bis(2-methoxyethoxy)-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-[5,6-bis(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[5,6-bis(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is COCCOc1cc2c(cc1OCCOC)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2.
What is the InChIKey of 2-[5,6-bis(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is YWNNWMMZRGPJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O6S/c1-36-9-11-38-23-13-18-16-33(26(35)19(18)14-24(23)39-12-10-37-2)27-31-21(17-40-27)25(34)30-20-15-29-4-3-22(20)32-7-5-28-6-8-32/h3-4,13-15,17,28H,5-12,16H2,1-2H3,(H,30,34).
What are the key properties of 2-[5,6-bis(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-[5,6-bis(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 568.66 g/mol, XLogP of 2.41, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-bis(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59332072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).