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

C21H27FN4O2S — CID 100646374

IUPAC(4-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone
SMILESCN1CCN(Cc2nc(C3(O)CCN(C(=O)c4ccc(F)cc4)CC3)cs2)CC1
InChIInChI=1S/C21H27FN4O2S/c1-24-10-12-25(13-11-24)14-19-23-18(15-29-19)21(28)6-8-26(9-7-21)20(27)16-2-4-17(22)5-3-16/h2-5,15,28H,6-14H2,1H3
InChIKeyPVBKCGSYGLJIDP-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.15
Rot. Bonds4

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

(4-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone (PubChem CID 100646374) has the molecular formula C21H27FN4O2S and a molecular weight of 418.54 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone
PubChem CID100646374
Molecular FormulaC21H27FN4O2S
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC Name(4-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone
SMILESCN1CCN(Cc2nc(C3(O)CCN(C(=O)c4ccc(F)cc4)CC3)cs2)CC1
InChIInChI=1S/C21H27FN4O2S/c1-24-10-12-25(13-11-24)14-19-23-18(15-29-19)21(28)6-8-26(9-7-21)20(27)16-2-4-17(22)5-3-16/h2-5,15,28H,6-14H2,1H3
InChIKeyPVBKCGSYGLJIDP-UHFFFAOYSA-N
XLogP2.15
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone
CID 100647128
1-[(4-Cyclopropyl-1,3-thiazol-2-yl)methyl]-4-(2-fluorobenzoyl)piperazine
CID 30860479
1-[2-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile
CID 117859052
(3-Fluorophenyl)-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone
CID 29697763
(4-((4-Methylthiazol-2-yl)methyl)piperazin-1-yl)(2-(trifluoromethyl)phenyl)methanone
CID 29697771
[4-[(4-Methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 29697774
(2,4-Difluorophenyl)-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone
CID 29697846
(o-Fluorophenyl)(4-{[4-(p-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1-piperazinyl)methanone
CID 29698117
(3,4-Difluorophenyl)(4-{[4-(p-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1-piperazinyl)methanone
CID 29698124
(4-{[4-(p-Fluorophenyl)-1,3-thiazol-2-yl]methyl}-1-piperazinyl)[o-(methylthio)phenyl]methanone
CID 29698429
{4-[(4-Tert-butyl-1,3-thiazol-2-yl)methyl]-1-piperazinyl}(3,4-difluorophenyl)methanone
CID 30860418
(4-((4-(Tert-butyl)thiazol-2-yl)methyl)piperazin-1-yl)(3-(trifluoromethyl)phenyl)methanone
CID 30860421

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone (CID 100646374) is (4-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone is CN1CCN(Cc2nc(C3(O)CCN(C(=O)c4ccc(F)cc4)CC3)cs2)CC1.
What is the InChIKey of (4-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone?
The InChIKey is PVBKCGSYGLJIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2S/c1-24-10-12-25(13-11-24)14-19-23-18(15-29-19)21(28)6-8-26(9-7-21)20(27)16-2-4-17(22)5-3-16/h2-5,15,28H,6-14H2,1H3.
What are the key properties of (4-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone?
(4-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone has a molecular weight of 418.54 g/mol, XLogP of 2.15, 4 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-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 100646374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).