(4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone

C23H25FN4O2S — CID 100647760

IUPAC(4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone
SMILESCN(Cc1cccnc1)Cc1nc(C2(O)CCN(C(=O)c3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C23H25FN4O2S/c1-27(14-17-3-2-10-25-13-17)15-21-26-20(16-31-21)23(30)8-11-28(12-9-23)22(29)18-4-6-19(24)7-5-18/h2-7,10,13,16,30H,8-9,11-12,14-15H2,1H3
InChIKeyJIOIHLYRNJLZNG-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.43
Rot. Bonds6

About (4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone

(4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone (PubChem CID 100647760) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone
PubChem CID100647760
Molecular FormulaC23H25FN4O2S
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC Name(4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone
SMILESCN(Cc1cccnc1)Cc1nc(C2(O)CCN(C(=O)c3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C23H25FN4O2S/c1-27(14-17-3-2-10-25-13-17)15-21-26-20(16-31-21)23(30)8-11-28(12-9-23)22(29)18-4-6-19(24)7-5-18/h2-7,10,13,16,30H,8-9,11-12,14-15H2,1H3
InChIKeyJIOIHLYRNJLZNG-UHFFFAOYSA-N
XLogP3.43
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone (CID 100647760) is (4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone is CN(Cc1cccnc1)Cc1nc(C2(O)CCN(C(=O)c3ccc(F)cc3)CC2)cs1.
What is the InChIKey of (4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone?
The InChIKey is JIOIHLYRNJLZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2S/c1-27(14-17-3-2-10-25-13-17)15-21-26-20(16-31-21)23(30)8-11-28(12-9-23)22(29)18-4-6-19(24)7-5-18/h2-7,10,13,16,30H,8-9,11-12,14-15H2,1H3.
What are the key properties of (4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone?
(4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone has a molecular weight of 440.54 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 100647760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).