2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide

C26H24N6O3S — CID 59331996

IUPAC2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnc4ccccc4c3N3CCNCC3)cs1)C2
InChIInChI=1S/C26H24N6O3S/c1-35-17-7-6-16-14-32(25(34)19(16)12-17)26-30-22(15-36-26)24(33)29-21-13-28-20-5-3-2-4-18(20)23(21)31-10-8-27-9-11-31/h2-7,12-13,15,27H,8-11,14H2,1H3,(H,29,33)
InChIKeyVLYMYJMHIBLBFT-UHFFFAOYSA-N
MW500.58 g/mol
LogP3.52
Rot. Bonds5

About 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide

2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide (PubChem CID 59331996) has the molecular formula C26H24N6O3S and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide
PubChem CID59331996
Molecular FormulaC26H24N6O3S
Molecular Weight500.58 g/mol
Exact Mass500.16
IUPAC Name2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnc4ccccc4c3N3CCNCC3)cs1)C2
InChIInChI=1S/C26H24N6O3S/c1-35-17-7-6-16-14-32(25(34)19(16)12-17)26-30-22(15-36-26)24(33)29-21-13-28-20-5-3-2-4-18(20)23(21)31-10-8-27-9-11-31/h2-7,12-13,15,27H,8-11,14H2,1H3,(H,29,33)
InChIKeyVLYMYJMHIBLBFT-UHFFFAOYSA-N
XLogP3.52
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide (CID 59331996) is 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide is COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnc4ccccc4c3N3CCNCC3)cs1)C2.
What is the InChIKey of 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is VLYMYJMHIBLBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3S/c1-35-17-7-6-16-14-32(25(34)19(16)12-17)26-30-22(15-36-26)24(33)29-21-13-28-20-5-3-2-4-18(20)23(21)31-10-8-27-9-11-31/h2-7,12-13,15,27H,8-11,14H2,1H3,(H,29,33).
What are the key properties of 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide?
2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 500.58 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59331996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).