1-[(2-fluorophenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol

C20H26FN3O2S — CID 100643335

IUPAC1-[(2-fluorophenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol
SMILESO[C@@H]1CCN(Cc2nc(C3(O)CCN(Cc4ccccc4F)CC3)cs2)C1
InChIInChI=1S/C20H26FN3O2S/c21-17-4-2-1-3-15(17)11-23-9-6-20(26,7-10-23)18-14-27-19(22-18)13-24-8-5-16(25)12-24/h1-4,14,16,25-26H,5-13H2/t16-/m1/s1
InChIKeyWOLMWJCSQFFJIM-MRXNPFEDSA-N
MW391.51 g/mol
LogP2.33
Rot. Bonds5

About 1-[(2-fluorophenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol

1-[(2-fluorophenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol (PubChem CID 100643335) has the molecular formula C20H26FN3O2S and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol
PubChem CID100643335
Molecular FormulaC20H26FN3O2S
Molecular Weight391.51 g/mol
Exact Mass391.17
IUPAC Name1-[(2-fluorophenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol
SMILESO[C@@H]1CCN(Cc2nc(C3(O)CCN(Cc4ccccc4F)CC3)cs2)C1
InChIInChI=1S/C20H26FN3O2S/c21-17-4-2-1-3-15(17)11-23-9-6-20(26,7-10-23)18-14-27-19(22-18)13-24-8-5-16(25)12-24/h1-4,14,16,25-26H,5-13H2/t16-/m1/s1
InChIKeyWOLMWJCSQFFJIM-MRXNPFEDSA-N
XLogP2.33
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol (CID 100643335) is 1-[(2-fluorophenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol is O[C@@H]1CCN(Cc2nc(C3(O)CCN(Cc4ccccc4F)CC3)cs2)C1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol?
The InChIKey is WOLMWJCSQFFJIM-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26FN3O2S/c21-17-4-2-1-3-15(17)11-23-9-6-20(26,7-10-23)18-14-27-19(22-18)13-24-8-5-16(25)12-24/h1-4,14,16,25-26H,5-13H2/t16-/m1/s1.
What are the key properties of 1-[(2-fluorophenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol?
1-[(2-fluorophenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol has a molecular weight of 391.51 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol is sourced from PubChem (CID 100643335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).