1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone

C19H17F3N4OS — CID 155515421

IUPAC1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone
SMILESO=C(Cc1nc(C(F)(F)F)cs1)N1CCN(c2cncc3ccccc23)CC1
InChIInChI=1S/C19H17F3N4OS/c20-19(21,22)16-12-28-17(24-16)9-18(27)26-7-5-25(6-8-26)15-11-23-10-13-3-1-2-4-14(13)15/h1-4,10-12H,5-9H2
InChIKeyDNOOAHXQBJCFIZ-UHFFFAOYSA-N
MW406.43 g/mol
LogP3.60
Rot. Bonds3

About 1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone

1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone (PubChem CID 155515421) has the molecular formula C19H17F3N4OS and a molecular weight of 406.43 g/mol. Its IUPAC name is 1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone
PubChem CID155515421
Molecular FormulaC19H17F3N4OS
Molecular Weight406.43 g/mol
Exact Mass406.11
IUPAC Name1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone
SMILESO=C(Cc1nc(C(F)(F)F)cs1)N1CCN(c2cncc3ccccc23)CC1
InChIInChI=1S/C19H17F3N4OS/c20-19(21,22)16-12-28-17(24-16)9-18(27)26-7-5-25(6-8-26)15-11-23-10-13-3-1-2-4-14(13)15/h1-4,10-12H,5-9H2
InChIKeyDNOOAHXQBJCFIZ-UHFFFAOYSA-N
XLogP3.60
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone with MolForge

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Related Compounds

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2-(Isoquinolin-5-yl)-n-(4-(pyrazin-2-yl)thiazol-5-yl)acetamide
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CID 11825514
13-(4-Methyl-1,3-thiazol-2-yl)-15-pyridin-3-yl-4,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,13-pentaen-12-one
CID 44290878
15-(2-Fluorophenyl)-13-(4-methyl-1,3-thiazol-2-yl)-4,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,13-pentaen-12-one
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1-(4-Isoquinolin-4-ylpiperazin-1-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 155528417
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ALP-POS-c3a96089-1
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Frequently Asked Questions

What is the IUPAC name of 1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone?
The IUPAC name of 1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone (CID 155515421) is 1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone.
What is the SMILES notation for 1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone?
The canonical SMILES for 1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone is O=C(Cc1nc(C(F)(F)F)cs1)N1CCN(c2cncc3ccccc23)CC1.
What is the InChIKey of 1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone?
The InChIKey is DNOOAHXQBJCFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4OS/c20-19(21,22)16-12-28-17(24-16)9-18(27)26-7-5-25(6-8-26)15-11-23-10-13-3-1-2-4-14(13)15/h1-4,10-12H,5-9H2.
What are the key properties of 1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone?
1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone has a molecular weight of 406.43 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone is sourced from PubChem (CID 155515421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).