1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone

C23H26FN3OS — CID 148713471

IUPAC1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone
SMILESCC(C)CN1CCC(F)(C(=O)Cc2cc3cc(-c4cncs4)ccc3cn2)CC1
InChIInChI=1S/C23H26FN3OS/c1-16(2)14-27-7-5-23(24,6-8-27)22(28)11-20-10-19-9-17(21-13-25-15-29-21)3-4-18(19)12-26-20/h3-4,9-10,12-13,15-16H,5-8,11,14H2,1-2H3
InChIKeyNXQYLSSUDSINCM-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.93
Rot. Bonds6

About 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone

1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone (PubChem CID 148713471) has the molecular formula C23H26FN3OS and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone
PubChem CID148713471
Molecular FormulaC23H26FN3OS
Molecular Weight411.55 g/mol
Exact Mass411.18
IUPAC Name1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone
SMILESCC(C)CN1CCC(F)(C(=O)Cc2cc3cc(-c4cncs4)ccc3cn2)CC1
InChIInChI=1S/C23H26FN3OS/c1-16(2)14-27-7-5-23(24,6-8-27)22(28)11-20-10-19-9-17(21-13-25-15-29-21)3-4-18(19)12-26-20/h3-4,9-10,12-13,15-16H,5-8,11,14H2,1-2H3
InChIKeyNXQYLSSUDSINCM-UHFFFAOYSA-N
XLogP4.93
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-fluoro-1-(2-methylpropyl)piperidin-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-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone (CID 148713471) is 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone is CC(C)CN1CCC(F)(C(=O)Cc2cc3cc(-c4cncs4)ccc3cn2)CC1.
What is the InChIKey of 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
The InChIKey is NXQYLSSUDSINCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3OS/c1-16(2)14-27-7-5-23(24,6-8-27)22(28)11-20-10-19-9-17(21-13-25-15-29-21)3-4-18(19)12-26-20/h3-4,9-10,12-13,15-16H,5-8,11,14H2,1-2H3.
What are the key properties of 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone has a molecular weight of 411.55 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 148713471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).