2-(1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide

C26H24N6O3S — CID 90815737

IUPAC2-(1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2cn(-c3nc(C(=O)Nc4cnc5ccccc5c4N4CCNCC4)cs3)c(O)c2c1
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/h2-7,12-15,27,34H,8-11H2,1H3,(H,29,33)
InChIKeyLETSNDDNDIWIOY-UHFFFAOYSA-N
MW500.58 g/mol
LogP4.01
Rot. Bonds5

About 2-(1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide

2-(1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide (PubChem CID 90815737) has the molecular formula C26H24N6O3S and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-(1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide
PubChem CID90815737
Molecular FormulaC26H24N6O3S
Molecular Weight500.58 g/mol
Exact Mass500.16
IUPAC Name2-(1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2cn(-c3nc(C(=O)Nc4cnc5ccccc5c4N4CCNCC4)cs3)c(O)c2c1
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/h2-7,12-15,27,34H,8-11H2,1H3,(H,29,33)
InChIKeyLETSNDDNDIWIOY-UHFFFAOYSA-N
XLogP4.01
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide (CID 90815737) is 2-(1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide is COc1ccc2cn(-c3nc(C(=O)Nc4cnc5ccccc5c4N4CCNCC4)cs3)c(O)c2c1.
What is the InChIKey of 2-(1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is LETSNDDNDIWIOY-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/h2-7,12-15,27,34H,8-11H2,1H3,(H,29,33).
What are the key properties of 2-(1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide?
2-(1-hydroxy-6-methoxyisoindol-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 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90815737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).