[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone

C21H21FN4O2S — CID 89491807

IUPAC[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2ccncn2)c(C(=O)N2CCC(O)(Cc3ccc(F)cc3)CC2)s1
InChIInChI=1S/C21H21FN4O2S/c1-14-25-18(17-6-9-23-13-24-17)19(29-14)20(27)26-10-7-21(28,8-11-26)12-15-2-4-16(22)5-3-15/h2-6,9,13,28H,7-8,10-12H2,1H3
InChIKeyNAJHDTVLKYUDEP-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.26
Rot. Bonds4

About [4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone

[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone (PubChem CID 89491807) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone
PubChem CID89491807
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2ccncn2)c(C(=O)N2CCC(O)(Cc3ccc(F)cc3)CC2)s1
InChIInChI=1S/C21H21FN4O2S/c1-14-25-18(17-6-9-23-13-24-17)19(29-14)20(27)26-10-7-21(28,8-11-26)12-15-2-4-16(22)5-3-15/h2-6,9,13,28H,7-8,10-12H2,1H3
InChIKeyNAJHDTVLKYUDEP-UHFFFAOYSA-N
XLogP3.26
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone (CID 89491807) is [4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone is Cc1nc(-c2ccncn2)c(C(=O)N2CCC(O)(Cc3ccc(F)cc3)CC2)s1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is NAJHDTVLKYUDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-14-25-18(17-6-9-23-13-24-17)19(29-14)20(27)26-10-7-21(28,8-11-26)12-15-2-4-16(22)5-3-15/h2-6,9,13,28H,7-8,10-12H2,1H3.
What are the key properties of [4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone?
[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 412.49 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 89491807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).