2-(4-fluoro-4-undecan-6-ylpiperidin-1-yl)-5-pyrimidin-2-yl-1,3-thiazole

C23H35FN4S — CID 135229353

IUPAC2-(4-fluoro-4-undecan-6-ylpiperidin-1-yl)-5-pyrimidin-2-yl-1,3-thiazole
SMILESCCCCCC(CCCCC)C1(F)CCN(c2ncc(-c3ncccn3)s2)CC1
InChIInChI=1S/C23H35FN4S/c1-3-5-7-10-19(11-8-6-4-2)23(24)12-16-28(17-13-23)22-27-18-20(29-22)21-25-14-9-15-26-21/h9,14-15,18-19H,3-8,10-13,16-17H2,1-2H3
InChIKeyFYFOGMMBRDBMTK-UHFFFAOYSA-N
MW418.63 g/mol
LogP6.69
Rot. Bonds11

About 2-(4-fluoro-4-undecan-6-ylpiperidin-1-yl)-5-pyrimidin-2-yl-1,3-thiazole

2-(4-fluoro-4-undecan-6-ylpiperidin-1-yl)-5-pyrimidin-2-yl-1,3-thiazole (PubChem CID 135229353) has the molecular formula C23H35FN4S and a molecular weight of 418.63 g/mol. Its IUPAC name is 2-(4-fluoro-4-undecan-6-ylpiperidin-1-yl)-5-pyrimidin-2-yl-1,3-thiazole.

Molecular Properties

Compound Name2-(4-fluoro-4-undecan-6-ylpiperidin-1-yl)-5-pyrimidin-2-yl-1,3-thiazole
PubChem CID135229353
Molecular FormulaC23H35FN4S
Molecular Weight418.63 g/mol
Exact Mass418.26
IUPAC Name2-(4-fluoro-4-undecan-6-ylpiperidin-1-yl)-5-pyrimidin-2-yl-1,3-thiazole
SMILESCCCCCC(CCCCC)C1(F)CCN(c2ncc(-c3ncccn3)s2)CC1
InChIInChI=1S/C23H35FN4S/c1-3-5-7-10-19(11-8-6-4-2)23(24)12-16-28(17-13-23)22-27-18-20(29-22)21-25-14-9-15-26-21/h9,14-15,18-19H,3-8,10-13,16-17H2,1-2H3
InChIKeyFYFOGMMBRDBMTK-UHFFFAOYSA-N
XLogP6.69
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.63
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-4-undecan-6-ylpiperidin-1-yl)-5-pyrimidin-2-yl-1,3-thiazole?
The IUPAC name of 2-(4-fluoro-4-undecan-6-ylpiperidin-1-yl)-5-pyrimidin-2-yl-1,3-thiazole (CID 135229353) is 2-(4-fluoro-4-undecan-6-ylpiperidin-1-yl)-5-pyrimidin-2-yl-1,3-thiazole.
What is the SMILES notation for 2-(4-fluoro-4-undecan-6-ylpiperidin-1-yl)-5-pyrimidin-2-yl-1,3-thiazole?
The canonical SMILES for 2-(4-fluoro-4-undecan-6-ylpiperidin-1-yl)-5-pyrimidin-2-yl-1,3-thiazole is CCCCCC(CCCCC)C1(F)CCN(c2ncc(-c3ncccn3)s2)CC1.
What is the InChIKey of 2-(4-fluoro-4-undecan-6-ylpiperidin-1-yl)-5-pyrimidin-2-yl-1,3-thiazole?
The InChIKey is FYFOGMMBRDBMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FN4S/c1-3-5-7-10-19(11-8-6-4-2)23(24)12-16-28(17-13-23)22-27-18-20(29-22)21-25-14-9-15-26-21/h9,14-15,18-19H,3-8,10-13,16-17H2,1-2H3.
What are the key properties of 2-(4-fluoro-4-undecan-6-ylpiperidin-1-yl)-5-pyrimidin-2-yl-1,3-thiazole?
2-(4-fluoro-4-undecan-6-ylpiperidin-1-yl)-5-pyrimidin-2-yl-1,3-thiazole has a molecular weight of 418.63 g/mol, XLogP of 6.69, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-4-undecan-6-ylpiperidin-1-yl)-5-pyrimidin-2-yl-1,3-thiazole is sourced from PubChem (CID 135229353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).