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

C23H25FN4O2S — CID 100647735

IUPAC(3-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)c3cccc(F)c3)CC2)cs1
InChIInChI=1S/C23H25FN4O2S/c1-27(14-17-4-3-9-25-13-17)15-21-26-20(16-31-21)23(30)7-10-28(11-8-23)22(29)18-5-2-6-19(24)12-18/h2-6,9,12-13,16,30H,7-8,10-11,14-15H2,1H3
InChIKeyLGEXGWHOSUEQPO-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.43
Rot. Bonds6

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

(3-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone (PubChem CID 100647735) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is (3-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone
PubChem CID100647735
Molecular FormulaC23H25FN4O2S
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC Name(3-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)c3cccc(F)c3)CC2)cs1
InChIInChI=1S/C23H25FN4O2S/c1-27(14-17-4-3-9-25-13-17)15-21-26-20(16-31-21)23(30)7-10-28(11-8-23)22(29)18-5-2-6-19(24)12-18/h2-6,9,12-13,16,30H,7-8,10-11,14-15H2,1H3
InChIKeyLGEXGWHOSUEQPO-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 (3-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone (CID 100647735) is (3-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 (3-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3-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)c3cccc(F)c3)CC2)cs1.
What is the InChIKey of (3-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone?
The InChIKey is LGEXGWHOSUEQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2S/c1-27(14-17-4-3-9-25-13-17)15-21-26-20(16-31-21)23(30)7-10-28(11-8-23)22(29)18-5-2-6-19(24)12-18/h2-6,9,12-13,16,30H,7-8,10-11,14-15H2,1H3.
What are the key properties of (3-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone?
(3-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 (3-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 100647735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).