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

C25H26FN3O2S — CID 100647171

IUPAC[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCC(O)(c2csc(CN3CCc4ccccc4C3)n2)CC1
InChIInChI=1S/C25H26FN3O2S/c26-21-7-5-19(6-8-21)24(30)29-13-10-25(31,11-14-29)22-17-32-23(27-22)16-28-12-9-18-3-1-2-4-20(18)15-28/h1-8,17,31H,9-16H2
InChIKeyOGBQBUULVRHYNY-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]-(4-fluorophenyl)methanone

[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 100647171) 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]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-(4-fluorophenyl)methanone
PubChem CID100647171
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]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCC(O)(c2csc(CN3CCc4ccccc4C3)n2)CC1
InChIInChI=1S/C25H26FN3O2S/c26-21-7-5-19(6-8-21)24(30)29-13-10-25(31,11-14-29)22-17-32-23(27-22)16-28-12-9-18-3-1-2-4-20(18)15-28/h1-8,17,31H,9-16H2
InChIKeyOGBQBUULVRHYNY-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

4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-ol
CID 100646656
1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-3,3-dimethylbutan-1-one
CID 100647046
4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol
CID 100646535
N-(4-fluorophenyl)-4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidine-1-carboxamide
CID 100646138
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-4-carboxylic acid
CID 39159965
1,3-dihydroisoindol-2-yl-(4-fluorophenyl)methanone
CID 62230828
2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 3353508
[4-hydroxy-4-[2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 100628343
1-[4-hydroxy-4-[2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]hexan-1-one
CID 100648176
(3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3479388
1-[4-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]piperidin-1-yl]ethanone
CID 100627013
1-benzyl-8-(4-fluorobenzoyl)-1,8-diazaspiro[4.5]decan-2-one
CID 42371262

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]-(4-fluorophenyl)methanone?
The IUPAC name of [4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-(4-fluorophenyl)methanone (CID 100647171) is [4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-(4-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]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)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]-(4-fluorophenyl)methanone?
The InChIKey is OGBQBUULVRHYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2S/c26-21-7-5-19(6-8-21)24(30)29-13-10-25(31,11-14-29)22-17-32-23(27-22)16-28-12-9-18-3-1-2-4-20(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]-(4-fluorophenyl)methanone?
[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-(4-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]-(4-fluorophenyl)methanone is sourced from PubChem (CID 100647171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).