2-[1-hydroxy-6-(oxolan-2-ylmethoxy)isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C26H28N6O4S — CID 91294265

IUPAC2-[1-hydroxy-6-(oxolan-2-ylmethoxy)isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1csc(-n2cc3ccc(OCC4CCCO4)cc3c2O)n1
InChIInChI=1S/C26H28N6O4S/c33-24(29-21-13-28-6-5-23(21)31-9-7-27-8-10-31)22-16-37-26(30-22)32-14-17-3-4-18(12-20(17)25(32)34)36-15-19-2-1-11-35-19/h3-6,12-14,16,19,27,34H,1-2,7-11,15H2,(H,29,33)
InChIKeyXPCUZVODODLAAI-UHFFFAOYSA-N
MW520.62 g/mol
LogP3.41
Rot. Bonds7

About 2-[1-hydroxy-6-(oxolan-2-ylmethoxy)isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

2-[1-hydroxy-6-(oxolan-2-ylmethoxy)isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 91294265) has the molecular formula C26H28N6O4S and a molecular weight of 520.62 g/mol. Its IUPAC name is 2-[1-hydroxy-6-(oxolan-2-ylmethoxy)isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-hydroxy-6-(oxolan-2-ylmethoxy)isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID91294265
Molecular FormulaC26H28N6O4S
Molecular Weight520.62 g/mol
Exact Mass520.19
IUPAC Name2-[1-hydroxy-6-(oxolan-2-ylmethoxy)isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1csc(-n2cc3ccc(OCC4CCCO4)cc3c2O)n1
InChIInChI=1S/C26H28N6O4S/c33-24(29-21-13-28-6-5-23(21)31-9-7-27-8-10-31)22-16-37-26(30-22)32-14-17-3-4-18(12-20(17)25(32)34)36-15-19-2-1-11-35-19/h3-6,12-14,16,19,27,34H,1-2,7-11,15H2,(H,29,33)
InChIKeyXPCUZVODODLAAI-UHFFFAOYSA-N
XLogP3.41
TPSA113.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-6-(oxolan-2-ylmethoxy)isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-hydroxy-6-(oxolan-2-ylmethoxy)isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 91294265) is 2-[1-hydroxy-6-(oxolan-2-ylmethoxy)isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-hydroxy-6-(oxolan-2-ylmethoxy)isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-hydroxy-6-(oxolan-2-ylmethoxy)isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is O=C(Nc1cnccc1N1CCNCC1)c1csc(-n2cc3ccc(OCC4CCCO4)cc3c2O)n1.
What is the InChIKey of 2-[1-hydroxy-6-(oxolan-2-ylmethoxy)isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is XPCUZVODODLAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4S/c33-24(29-21-13-28-6-5-23(21)31-9-7-27-8-10-31)22-16-37-26(30-22)32-14-17-3-4-18(12-20(17)25(32)34)36-15-19-2-1-11-35-19/h3-6,12-14,16,19,27,34H,1-2,7-11,15H2,(H,29,33).
What are the key properties of 2-[1-hydroxy-6-(oxolan-2-ylmethoxy)isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-[1-hydroxy-6-(oxolan-2-ylmethoxy)isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 520.62 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-6-(oxolan-2-ylmethoxy)isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 91294265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).