1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone

C21H22FN3OS — CID 147316978

IUPAC1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone
SMILESCCN1CCC(F)(C(=O)Cc2cc3cc(-c4cncs4)ccc3cn2)CC1
InChIInChI=1S/C21H22FN3OS/c1-2-25-7-5-21(22,6-8-25)20(26)11-18-10-17-9-15(19-13-23-14-27-19)3-4-16(17)12-24-18/h3-4,9-10,12-14H,2,5-8,11H2,1H3
InChIKeyCZBDKSCICWDUHK-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.29
Rot. Bonds5

About 1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone

1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone (PubChem CID 147316978) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone
PubChem CID147316978
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC Name1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone
SMILESCCN1CCC(F)(C(=O)Cc2cc3cc(-c4cncs4)ccc3cn2)CC1
InChIInChI=1S/C21H22FN3OS/c1-2-25-7-5-21(22,6-8-25)20(26)11-18-10-17-9-15(19-13-23-14-27-19)3-4-16(17)12-24-18/h3-4,9-10,12-14H,2,5-8,11H2,1H3
InChIKeyCZBDKSCICWDUHK-UHFFFAOYSA-N
XLogP4.29
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone with MolForge

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Related Compounds

ALP-POS-c3a96089-1
CID 156906886
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
6,6-Dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-7,8-dihydroquinolin-5-one
CID 11619935
2-[5-(3-Fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one
CID 11711646
2-[5-(3-Fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one
CID 11718918

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone (CID 147316978) is 1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone is CCN1CCC(F)(C(=O)Cc2cc3cc(-c4cncs4)ccc3cn2)CC1.
What is the InChIKey of 1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
The InChIKey is CZBDKSCICWDUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-2-25-7-5-21(22,6-8-25)20(26)11-18-10-17-9-15(19-13-23-14-27-19)3-4-16(17)12-24-18/h3-4,9-10,12-14H,2,5-8,11H2,1H3.
What are the key properties of 1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone has a molecular weight of 383.49 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 147316978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).