2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide

C23H23F2N5OS — CID 24956254

IUPAC2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCNCC1)c1csc(N2CCc3c(F)ccc(F)c3C2)n1
InChIInChI=1S/C23H23F2N5OS/c24-17-5-6-18(25)16-13-30(10-7-15(16)17)23-28-20(14-32-23)22(31)27-19-3-1-2-4-21(19)29-11-8-26-9-12-29/h1-6,14,26H,7-13H2,(H,27,31)
InChIKeyXNHQSGPQVVNPEY-UHFFFAOYSA-N
MW455.53 g/mol
LogP3.65
Rot. Bonds4

About 2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide

2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 24956254) has the molecular formula C23H23F2N5OS and a molecular weight of 455.53 g/mol. Its IUPAC name is 2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID24956254
Molecular FormulaC23H23F2N5OS
Molecular Weight455.53 g/mol
Exact Mass455.16
IUPAC Name2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCNCC1)c1csc(N2CCc3c(F)ccc(F)c3C2)n1
InChIInChI=1S/C23H23F2N5OS/c24-17-5-6-18(25)16-13-30(10-7-15(16)17)23-28-20(14-32-23)22(31)27-19-3-1-2-4-21(19)29-11-8-26-9-12-29/h1-6,14,26H,7-13H2,(H,27,31)
InChIKeyXNHQSGPQVVNPEY-UHFFFAOYSA-N
XLogP3.65
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (CID 24956254) is 2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1N1CCNCC1)c1csc(N2CCc3c(F)ccc(F)c3C2)n1.
What is the InChIKey of 2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is XNHQSGPQVVNPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5OS/c24-17-5-6-18(25)16-13-30(10-7-15(16)17)23-28-20(14-32-23)22(31)27-19-3-1-2-4-21(19)29-11-8-26-9-12-29/h1-6,14,26H,7-13H2,(H,27,31).
What are the key properties of 2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 455.53 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 24956254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).