2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide

C25H29N5O3S — CID 59332297

IUPAC2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cc2c(cc1OC)CN(c1nc(C(=O)Nc3ccccc3N3CCNCC3)cs1)CC2
InChIInChI=1S/C25H29N5O3S/c1-32-22-13-17-7-10-30(15-18(17)14-23(22)33-2)25-28-20(16-34-25)24(31)27-19-5-3-4-6-21(19)29-11-8-26-9-12-29/h3-6,13-14,16,26H,7-12,15H2,1-2H3,(H,27,31)
InChIKeyOTABZOWMJLMBHG-UHFFFAOYSA-N
MW479.61 g/mol
LogP3.38
Rot. Bonds6

About 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 59332297) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID59332297
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cc2c(cc1OC)CN(c1nc(C(=O)Nc3ccccc3N3CCNCC3)cs1)CC2
InChIInChI=1S/C25H29N5O3S/c1-32-22-13-17-7-10-30(15-18(17)14-23(22)33-2)25-28-20(16-34-25)24(31)27-19-5-3-4-6-21(19)29-11-8-26-9-12-29/h3-6,13-14,16,26H,7-12,15H2,1-2H3,(H,27,31)
InChIKeyOTABZOWMJLMBHG-UHFFFAOYSA-N
XLogP3.38
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (CID 59332297) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is COc1cc2c(cc1OC)CN(c1nc(C(=O)Nc3ccccc3N3CCNCC3)cs1)CC2.
What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is OTABZOWMJLMBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-32-22-13-17-7-10-30(15-18(17)14-23(22)33-2)25-28-20(16-34-25)24(31)27-19-5-3-4-6-21(19)29-11-8-26-9-12-29/h3-6,13-14,16,26H,7-12,15H2,1-2H3,(H,27,31).
What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 479.61 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59332297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).