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

C22H23N6O3S+ — CID 78225445

IUPAC2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-4-ium-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CC[NH2+]CC3)cs1)C2
InChIInChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)/p+1
InChIKeyKLJVDMAOKMSBQX-UHFFFAOYSA-O
MW451.53 g/mol
LogP1.34
Rot. Bonds5

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

2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-4-ium-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 78225445) has the molecular formula C22H23N6O3S+ and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-4-ium-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-4-ium-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID78225445
Molecular FormulaC22H23N6O3S+
Molecular Weight451.53 g/mol
Exact Mass451.15
IUPAC Name2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-4-ium-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CC[NH2+]CC3)cs1)C2
InChIInChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)/p+1
InChIKeyKLJVDMAOKMSBQX-UHFFFAOYSA-O
XLogP1.34
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-4-ium-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-4-ium-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-4-ium-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 78225445) is 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-4-ium-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-4-ium-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-4-ium-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CC[NH2+]CC3)cs1)C2.
What is the InChIKey of 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-4-ium-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is KLJVDMAOKMSBQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)/p+1.
What are the key properties of 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-4-ium-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-4-ium-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-4-ium-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 78225445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).