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

C20H22FN3O2S — CID 100645595

IUPAC(4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone
SMILESC#CCN(C)Cc1nc(C2(O)CCN(C(=O)c3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C20H22FN3O2S/c1-3-10-23(2)13-18-22-17(14-27-18)20(26)8-11-24(12-9-20)19(25)15-4-6-16(21)7-5-15/h1,4-7,14,26H,8-13H2,2H3
InChIKeyCOIZGIRCGSHKIQ-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.47
Rot. Bonds5

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

(4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone (PubChem CID 100645595) has the molecular formula C20H22FN3O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone
PubChem CID100645595
Molecular FormulaC20H22FN3O2S
Molecular Weight387.48 g/mol
Exact Mass387.14
IUPAC Name(4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone
SMILESC#CCN(C)Cc1nc(C2(O)CCN(C(=O)c3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C20H22FN3O2S/c1-3-10-23(2)13-18-22-17(14-27-18)20(26)8-11-24(12-9-20)19(25)15-4-6-16(21)7-5-15/h1,4-7,14,26H,8-13H2,2H3
InChIKeyCOIZGIRCGSHKIQ-UHFFFAOYSA-N
XLogP2.47
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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
1-(4-fluorobenzoyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidine-4-carboxamide
CID 20974829
1-(3-fluorobenzoyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-piperidinecarboxamide
CID 20974832
(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-Tert-butyl-1,3-thiazol-2-yl)methyl]-1-piperazinyl}(3,4-difluorophenyl)methanone
CID 30860418

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone (CID 100645595) is (4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone is C#CCN(C)Cc1nc(C2(O)CCN(C(=O)c3ccc(F)cc3)CC2)cs1.
What is the InChIKey of (4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone?
The InChIKey is COIZGIRCGSHKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2S/c1-3-10-23(2)13-18-22-17(14-27-18)20(26)8-11-24(12-9-20)19(25)15-4-6-16(21)7-5-15/h1,4-7,14,26H,8-13H2,2H3.
What are the key properties of (4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone?
(4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone has a molecular weight of 387.48 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 100645595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).