1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one

C21H23FN4OS — CID 160992536

IUPAC1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one
SMILESO=C(Cc1cc2cc(-c3cncs3)ccc2cn1)CN1CCN(CCF)CC1
InChIInChI=1S/C21H23FN4OS/c22-3-4-25-5-7-26(8-6-25)14-20(27)11-19-10-18-9-16(21-13-23-15-28-21)1-2-17(18)12-24-19/h1-2,9-10,12-13,15H,3-8,11,14H2
InChIKeyTUVCRUJDVSXLIG-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.06
Rot. Bonds7

About 1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one

1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one (PubChem CID 160992536) has the molecular formula C21H23FN4OS and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one
PubChem CID160992536
Molecular FormulaC21H23FN4OS
Molecular Weight398.51 g/mol
Exact Mass398.16
IUPAC Name1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one
SMILESO=C(Cc1cc2cc(-c3cncs3)ccc2cn1)CN1CCN(CCF)CC1
InChIInChI=1S/C21H23FN4OS/c22-3-4-25-5-7-26(8-6-25)14-20(27)11-19-10-18-9-16(21-13-23-15-28-21)1-2-17(18)12-24-19/h1-2,9-10,12-13,15H,3-8,11,14H2
InChIKeyTUVCRUJDVSXLIG-UHFFFAOYSA-N
XLogP3.06
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one with MolForge

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Related Compounds

N,N-dimethyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide
CID 57399429
2-(Isoquinolin-5-yl)-n-(4-(pyrazin-2-yl)thiazol-5-yl)acetamide
CID 52948593
ALP-POS-c3a96089-1
CID 156906886
N-[piperidin-4-yl(1,3-thiazol-2-yl)methyl]isoquinoline-6-carboxamide
CID 56675791
2-[5-(3-Fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 11166285
2-[5-(3-Fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 11166286
2-[5-(3-fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one
CID 11177087
2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one
CID 11292543
2-[5-(3-Fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 11316345
2-[5-(3-fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one
CID 11361614
2-[5-(3-Fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one
CID 11604377
7,7-Dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6,8-dihydroquinolin-5-one
CID 11612676

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one?
The IUPAC name of 1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one (CID 160992536) is 1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one.
What is the SMILES notation for 1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one?
The canonical SMILES for 1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one is O=C(Cc1cc2cc(-c3cncs3)ccc2cn1)CN1CCN(CCF)CC1.
What is the InChIKey of 1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one?
The InChIKey is TUVCRUJDVSXLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4OS/c22-3-4-25-5-7-26(8-6-25)14-20(27)11-19-10-18-9-16(21-13-23-15-28-21)1-2-17(18)12-24-19/h1-2,9-10,12-13,15H,3-8,11,14H2.
What are the key properties of 1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one?
1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one has a molecular weight of 398.51 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one is sourced from PubChem (CID 160992536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).