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

C20H22FN3O2S — CID 100645555

IUPAC(2-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)c3ccccc3F)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)15-6-4-5-7-16(15)21/h1,4-7,14,26H,8-13H2,2H3
InChIKeyXTCXXVGSOHKDIZ-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.47
Rot. Bonds5

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

(2-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone (PubChem CID 100645555) has the molecular formula C20H22FN3O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is (2-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone
PubChem CID100645555
Molecular FormulaC20H22FN3O2S
Molecular Weight387.48 g/mol
Exact Mass387.14
IUPAC Name(2-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)c3ccccc3F)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)15-6-4-5-7-16(15)21/h1,4-7,14,26H,8-13H2,2H3
InChIKeyXTCXXVGSOHKDIZ-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 (2-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone (CID 100645555) is (2-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 (2-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-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)c3ccccc3F)CC2)cs1.
What is the InChIKey of (2-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone?
The InChIKey is XTCXXVGSOHKDIZ-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)15-6-4-5-7-16(15)21/h1,4-7,14,26H,8-13H2,2H3.
What are the key properties of (2-fluorophenyl)-[4-hydroxy-4-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone?
(2-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 (2-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 100645555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).