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

C22H22N6O3S — CID 42605534

IUPAC4-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
SMILESCOc1ccc2c(c1)C(=O)N(c1csc(C(=O)Nc3cnccc3N3CCNCC3)n1)C2
InChIInChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(22(30)16(14)10-15)19-13-32-21(26-19)20(29)25-17-11-24-5-4-18(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
InChIKeyIAVWRBWVAQTVGR-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.37
Rot. Bonds5

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

4-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide (PubChem CID 42605534) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is 4-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
PubChem CID42605534
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name4-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
SMILESCOc1ccc2c(c1)C(=O)N(c1csc(C(=O)Nc3cnccc3N3CCNCC3)n1)C2
InChIInChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(22(30)16(14)10-15)19-13-32-21(26-19)20(29)25-17-11-24-5-4-18(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
InChIKeyIAVWRBWVAQTVGR-UHFFFAOYSA-N
XLogP2.37
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide (CID 42605534) is 4-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide is COc1ccc2c(c1)C(=O)N(c1csc(C(=O)Nc3cnccc3N3CCNCC3)n1)C2.
What is the InChIKey of 4-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
The InChIKey is IAVWRBWVAQTVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(22(30)16(14)10-15)19-13-32-21(26-19)20(29)25-17-11-24-5-4-18(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29).
What are the key properties of 4-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
4-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 42605534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).