4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-ol

C25H28FN3OS — CID 100646656

IUPAC4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-ol
SMILESOC1(c2csc(CN3CCc4ccccc4C3)n2)CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H28FN3OS/c26-22-7-5-19(6-8-22)15-28-13-10-25(30,11-14-28)23-18-31-24(27-23)17-29-12-9-20-3-1-2-4-21(20)16-29/h1-8,18,30H,9-17H2
InChIKeyGLJVGPZUHAATBX-UHFFFAOYSA-N
MW437.58 g/mol
LogP4.32
Rot. Bonds5

About 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-ol

4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-ol (PubChem CID 100646656) has the molecular formula C25H28FN3OS and a molecular weight of 437.58 g/mol. Its IUPAC name is 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-ol
PubChem CID100646656
Molecular FormulaC25H28FN3OS
Molecular Weight437.58 g/mol
Exact Mass437.19
IUPAC Name4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-ol
SMILESOC1(c2csc(CN3CCc4ccccc4C3)n2)CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H28FN3OS/c26-22-7-5-19(6-8-22)15-28-13-10-25(30,11-14-28)23-18-31-24(27-23)17-29-12-9-20-3-1-2-4-21(20)16-29/h1-8,18,30H,9-17H2
InChIKeyGLJVGPZUHAATBX-UHFFFAOYSA-N
XLogP4.32
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.32
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-methoxyphenyl)methyl]piperidin-4-ol
CID 100646535
[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-(4-fluorophenyl)methanone
CID 100647171
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
2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 3353508
1-[(4-methoxyphenyl)methyl]-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-4-ol
CID 100645781
4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 100643466
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-benzyl-4-[4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]piperidin-4-ol
CID 139636095
1-benzyl-4-(4-fluorophenyl)piperidin-4-ol;hydrochloride
CID 71627119
4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 163095607
1-[(2-fluorophenyl)methyl]-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol
CID 100626141

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-ol?
The IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-ol (CID 100646656) is 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-ol.
What is the SMILES notation for 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-ol?
The canonical SMILES for 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-ol is OC1(c2csc(CN3CCc4ccccc4C3)n2)CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-ol?
The InChIKey is GLJVGPZUHAATBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3OS/c26-22-7-5-19(6-8-22)15-28-13-10-25(30,11-14-28)23-18-31-24(27-23)17-29-12-9-20-3-1-2-4-21(20)16-29/h1-8,18,30H,9-17H2.
What are the key properties of 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-ol?
4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-ol has a molecular weight of 437.58 g/mol, XLogP of 4.32, 5 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]-1-[(4-fluorophenyl)methyl]piperidin-4-ol is sourced from PubChem (CID 100646656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).