2-(7-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C23H24N6O3S — CID 24952335

IUPAC2-(7-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2c(c1)CN(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C(=O)C2
InChIInChI=1S/C23H24N6O3S/c1-32-17-3-2-15-11-21(30)29(13-16(15)10-17)23-27-19(14-33-23)22(31)26-18-12-25-5-4-20(18)28-8-6-24-7-9-28/h2-5,10,12,14,24H,6-9,11,13H2,1H3,(H,26,31)
InChIKeyCXBQODQJSJNJNA-UHFFFAOYSA-N
MW464.55 g/mol
LogP2.30
Rot. Bonds5

About 2-(7-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

2-(7-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 24952335) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-(7-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(7-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID24952335
Molecular FormulaC23H24N6O3S
Molecular Weight464.55 g/mol
Exact Mass464.16
IUPAC Name2-(7-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2c(c1)CN(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C(=O)C2
InChIInChI=1S/C23H24N6O3S/c1-32-17-3-2-15-11-21(30)29(13-16(15)10-17)23-27-19(14-33-23)22(31)26-18-12-25-5-4-20(18)28-8-6-24-7-9-28/h2-5,10,12,14,24H,6-9,11,13H2,1H3,(H,26,31)
InChIKeyCXBQODQJSJNJNA-UHFFFAOYSA-N
XLogP2.30
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(7-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 24952335) is 2-(7-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(7-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(7-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is COc1ccc2c(c1)CN(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C(=O)C2.
What is the InChIKey of 2-(7-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is CXBQODQJSJNJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-32-17-3-2-15-11-21(30)29(13-16(15)10-17)23-27-19(14-33-23)22(31)26-18-12-25-5-4-20(18)28-8-6-24-7-9-28/h2-5,10,12,14,24H,6-9,11,13H2,1H3,(H,26,31).
What are the key properties of 2-(7-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-(7-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 464.55 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 24952335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).