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

C22H26N4O3S2 — CID 25024317

IUPAC2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole
SMILESCCc1cnc(N2CCC(c3nc(COc4ccc(S(C)(=O)=O)cc4)cs3)CC2)nc1
InChIInChI=1S/C22H26N4O3S2/c1-3-16-12-23-22(24-13-16)26-10-8-17(9-11-26)21-25-18(15-30-21)14-29-19-4-6-20(7-5-19)31(2,27)28/h4-7,12-13,15,17H,3,8-11,14H2,1-2H3
InChIKeyRXLNQASDANTKMQ-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.86
Rot. Bonds7

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

2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole (PubChem CID 25024317) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole
PubChem CID25024317
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Name2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole
SMILESCCc1cnc(N2CCC(c3nc(COc4ccc(S(C)(=O)=O)cc4)cs3)CC2)nc1
InChIInChI=1S/C22H26N4O3S2/c1-3-16-12-23-22(24-13-16)26-10-8-17(9-11-26)21-25-18(15-30-21)14-29-19-4-6-20(7-5-19)31(2,27)28/h4-7,12-13,15,17H,3,8-11,14H2,1-2H3
InChIKeyRXLNQASDANTKMQ-UHFFFAOYSA-N
XLogP3.86
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.86
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)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole?
The IUPAC name of 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole (CID 25024317) is 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole?
The canonical SMILES for 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole is CCc1cnc(N2CCC(c3nc(COc4ccc(S(C)(=O)=O)cc4)cs3)CC2)nc1.
What is the InChIKey of 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole?
The InChIKey is RXLNQASDANTKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-3-16-12-23-22(24-13-16)26-10-8-17(9-11-26)21-25-18(15-30-21)14-29-19-4-6-20(7-5-19)31(2,27)28/h4-7,12-13,15,17H,3,8-11,14H2,1-2H3.
What are the key properties of 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole?
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole has a molecular weight of 458.61 g/mol, XLogP of 3.86, 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)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole is sourced from PubChem (CID 25024317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).