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

C20H22FN3O2S — CID 100645576

IUPAC(3-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)c3cccc(F)c3)CC2)cs1
InChIInChI=1S/C20H22FN3O2S/c1-3-9-23(2)13-18-22-17(14-27-18)20(26)7-10-24(11-8-20)19(25)15-5-4-6-16(21)12-15/h1,4-6,12,14,26H,7-11,13H2,2H3
InChIKeyGHLHBPJFUPXJSQ-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.47
Rot. Bonds5

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

(3-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone (PubChem CID 100645576) has the molecular formula C20H22FN3O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is (3-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone
PubChem CID100645576
Molecular FormulaC20H22FN3O2S
Molecular Weight387.48 g/mol
Exact Mass387.14
IUPAC Name(3-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)c3cccc(F)c3)CC2)cs1
InChIInChI=1S/C20H22FN3O2S/c1-3-9-23(2)13-18-22-17(14-27-18)20(26)7-10-24(11-8-20)19(25)15-5-4-6-16(21)12-15/h1,4-6,12,14,26H,7-11,13H2,2H3
InChIKeyGHLHBPJFUPXJSQ-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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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone (CID 100645576) is (3-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 (3-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3-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)c3cccc(F)c3)CC2)cs1.
What is the InChIKey of (3-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone?
The InChIKey is GHLHBPJFUPXJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2S/c1-3-9-23(2)13-18-22-17(14-27-18)20(26)7-10-24(11-8-20)19(25)15-5-4-6-16(21)12-15/h1,4-6,12,14,26H,7-11,13H2,2H3.
What are the key properties of (3-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone?
(3-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 (3-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 100645576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).