3-[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]-1-quinolin-8-ylpropan-1-one

C28H26FN3O2S — CID 147300064

IUPAC3-[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]-1-quinolin-8-ylpropan-1-one
SMILESCc1nc(C(=O)N2CC(F)CCC2CCC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1
InChIInChI=1S/C28H26FN3O2S/c1-18-31-26(27(35-18)20-7-3-2-4-8-20)28(34)32-17-21(29)12-13-22(32)14-15-24(33)23-11-5-9-19-10-6-16-30-25(19)23/h2-11,16,21-22H,12-15,17H2,1H3
InChIKeyCVXBAFMCWNAEPM-UHFFFAOYSA-N
MW487.60 g/mol
LogP6.27
Rot. Bonds6

About 3-[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]-1-quinolin-8-ylpropan-1-one

3-[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]-1-quinolin-8-ylpropan-1-one (PubChem CID 147300064) has the molecular formula C28H26FN3O2S and a molecular weight of 487.60 g/mol. Its IUPAC name is 3-[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]-1-quinolin-8-ylpropan-1-one.

Molecular Properties

Compound Name3-[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]-1-quinolin-8-ylpropan-1-one
PubChem CID147300064
Molecular FormulaC28H26FN3O2S
Molecular Weight487.60 g/mol
Exact Mass487.17
IUPAC Name3-[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]-1-quinolin-8-ylpropan-1-one
SMILESCc1nc(C(=O)N2CC(F)CCC2CCC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1
InChIInChI=1S/C28H26FN3O2S/c1-18-31-26(27(35-18)20-7-3-2-4-8-20)28(34)32-17-21(29)12-13-22(32)14-15-24(33)23-11-5-9-19-10-6-16-30-25(19)23/h2-11,16,21-22H,12-15,17H2,1H3
InChIKeyCVXBAFMCWNAEPM-UHFFFAOYSA-N
XLogP6.27
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5R)-5-fluoro-1-(2-phenylbenzoyl)piperidin-2-yl]-1-quinolin-8-ylpropan-1-one
CID 159495225
N-[[5,5-difluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 71715391
N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazin-2-yl]methyl]quinoline-8-carboxamide
CID 10163381
N-[[4-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]morpholin-3-yl]methyl]quinoline-8-carboxamide
CID 10278092
(5R)-5-(3-oxo-3-quinolin-8-ylpropyl)-1-(2-phenylbenzoyl)pyrrolidin-3-one
CID 147245093
[(2S)-2-[(5-fluoroimidazo[1,2-c]pyrimidin-2-yl)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 67283624
[(2S)-2-[(5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 25164341
[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 131737123
N-[[(1S,3aS,7aS)-2-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]methyl]quinoline-8-carboxamide
CID 71715500
N-[[(1S,3S,5S)-2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide
CID 67081607
2,2,2-trifluoro-1-[3-[2-(4-fluorophenoxy)ethyl]-4-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone
CID 10229819
N-[[(2S,4S)-4-fluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70692194

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]-1-quinolin-8-ylpropan-1-one?
The IUPAC name of 3-[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]-1-quinolin-8-ylpropan-1-one (CID 147300064) is 3-[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]-1-quinolin-8-ylpropan-1-one.
What is the SMILES notation for 3-[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]-1-quinolin-8-ylpropan-1-one?
The canonical SMILES for 3-[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]-1-quinolin-8-ylpropan-1-one is Cc1nc(C(=O)N2CC(F)CCC2CCC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1.
What is the InChIKey of 3-[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]-1-quinolin-8-ylpropan-1-one?
The InChIKey is CVXBAFMCWNAEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2S/c1-18-31-26(27(35-18)20-7-3-2-4-8-20)28(34)32-17-21(29)12-13-22(32)14-15-24(33)23-11-5-9-19-10-6-16-30-25(19)23/h2-11,16,21-22H,12-15,17H2,1H3.
What are the key properties of 3-[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]-1-quinolin-8-ylpropan-1-one?
3-[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]-1-quinolin-8-ylpropan-1-one has a molecular weight of 487.60 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]-1-quinolin-8-ylpropan-1-one is sourced from PubChem (CID 147300064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).