[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone

C25H26FN3O2S — CID 100647128

IUPAC[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CCC(O)(c2csc(CN3CCc4ccccc4C3)n2)CC1
InChIInChI=1S/C25H26FN3O2S/c26-21-8-4-3-7-20(21)24(30)29-13-10-25(31,11-14-29)22-17-32-23(27-22)16-28-12-9-18-5-1-2-6-19(18)15-28/h1-8,17,31H,9-16H2
InChIKeySROFGACNBWTPKS-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.96
Rot. Bonds4

About [4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone

[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone (PubChem CID 100647128) has the molecular formula C25H26FN3O2S and a molecular weight of 451.57 g/mol. Its IUPAC name is [4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone
PubChem CID100647128
Molecular FormulaC25H26FN3O2S
Molecular Weight451.57 g/mol
Exact Mass451.17
IUPAC Name[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CCC(O)(c2csc(CN3CCc4ccccc4C3)n2)CC1
InChIInChI=1S/C25H26FN3O2S/c26-21-8-4-3-7-20(21)24(30)29-13-10-25(31,11-14-29)22-17-32-23(27-22)16-28-12-9-18-5-1-2-6-19(18)15-28/h1-8,17,31H,9-16H2
InChIKeySROFGACNBWTPKS-UHFFFAOYSA-N
XLogP3.96
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-dihydro-isoquinolin-2(1H)-yl)(2-fluoro-5-((2-methyl-thiazol-4-yl)ethynyl) phenyl)methanone
CID 122631381
(o-Fluorophenyl)(4-{[4-(p-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1-piperazinyl)methanone
CID 29698117
(3,4-Difluorophenyl)(4-{[4-(p-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1-piperazinyl)methanone
CID 29698124
[4-[2-(Diethylaminomethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-(3-fluorophenyl)methanone
CID 100643054
(2-Fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone
CID 100645555
(3-Fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone
CID 100645576
(4-Fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone
CID 100645595
(2-Fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone
CID 100646336
(4-Fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone
CID 100646374
4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(2-fluorophenyl)methyl]piperidin-4-ol
CID 100646638
1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-2-methoxyethanone
CID 100647235
1-(cyclohexylmethyl)-4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]piperidin-4-ol
CID 100646595

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone (CID 100647128) is [4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone is O=C(c1ccccc1F)N1CCC(O)(c2csc(CN3CCc4ccccc4C3)n2)CC1.
What is the InChIKey of [4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is SROFGACNBWTPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2S/c26-21-8-4-3-7-20(21)24(30)29-13-10-25(31,11-14-29)22-17-32-23(27-22)16-28-12-9-18-5-1-2-6-19(18)15-28/h1-8,17,31H,9-16H2.
What are the key properties of [4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone?
[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 451.57 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 100647128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).