2-[1-(5-ethylpyrimidin-2-yl)-4-fluoropiperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole

C22H25FN4O3S2 — CID 25026513

IUPAC2-[1-(5-ethylpyrimidin-2-yl)-4-fluoropiperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole
SMILESCCc1cnc(N2CCC(F)(c3nc(COc4ccc(S(C)(=O)=O)cc4)cs3)CC2)nc1
InChIInChI=1S/C22H25FN4O3S2/c1-3-16-12-24-21(25-13-16)27-10-8-22(23,9-11-27)20-26-17(15-31-20)14-30-18-4-6-19(7-5-18)32(2,28)29/h4-7,12-13,15H,3,8-11,14H2,1-2H3
InChIKeyLBMQWQWBWVVKNG-UHFFFAOYSA-N
MW476.60 g/mol
LogP3.94
Rot. Bonds7

About 2-[1-(5-ethylpyrimidin-2-yl)-4-fluoropiperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole

2-[1-(5-ethylpyrimidin-2-yl)-4-fluoropiperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole (PubChem CID 25026513) has the molecular formula C22H25FN4O3S2 and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-[1-(5-ethylpyrimidin-2-yl)-4-fluoropiperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(5-ethylpyrimidin-2-yl)-4-fluoropiperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole
PubChem CID25026513
Molecular FormulaC22H25FN4O3S2
Molecular Weight476.60 g/mol
Exact Mass476.14
IUPAC Name2-[1-(5-ethylpyrimidin-2-yl)-4-fluoropiperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole
SMILESCCc1cnc(N2CCC(F)(c3nc(COc4ccc(S(C)(=O)=O)cc4)cs3)CC2)nc1
InChIInChI=1S/C22H25FN4O3S2/c1-3-16-12-24-21(25-13-16)27-10-8-22(23,9-11-27)20-26-17(15-31-20)14-30-18-4-6-19(7-5-18)32(2,28)29/h4-7,12-13,15H,3,8-11,14H2,1-2H3
InChIKeyLBMQWQWBWVVKNG-UHFFFAOYSA-N
XLogP3.94
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-ethylpyrimidin-2-yl)-4-fluoropiperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole?
The IUPAC name of 2-[1-(5-ethylpyrimidin-2-yl)-4-fluoropiperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole (CID 25026513) is 2-[1-(5-ethylpyrimidin-2-yl)-4-fluoropiperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-(5-ethylpyrimidin-2-yl)-4-fluoropiperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole?
The canonical SMILES for 2-[1-(5-ethylpyrimidin-2-yl)-4-fluoropiperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole is CCc1cnc(N2CCC(F)(c3nc(COc4ccc(S(C)(=O)=O)cc4)cs3)CC2)nc1.
What is the InChIKey of 2-[1-(5-ethylpyrimidin-2-yl)-4-fluoropiperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole?
The InChIKey is LBMQWQWBWVVKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3S2/c1-3-16-12-24-21(25-13-16)27-10-8-22(23,9-11-27)20-26-17(15-31-20)14-30-18-4-6-19(7-5-18)32(2,28)29/h4-7,12-13,15H,3,8-11,14H2,1-2H3.
What are the key properties of 2-[1-(5-ethylpyrimidin-2-yl)-4-fluoropiperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole?
2-[1-(5-ethylpyrimidin-2-yl)-4-fluoropiperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole has a molecular weight of 476.60 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-ethylpyrimidin-2-yl)-4-fluoropiperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole is sourced from PubChem (CID 25026513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).