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

C27H36N4O3S2 — CID 25025903

IUPAC2-[1-(5-heptylpyrimidin-2-yl)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole
SMILESCCCCCCCc1cnc(N2CCC(c3nc(COc4ccc(S(C)(=O)=O)cc4)cs3)CC2)nc1
InChIInChI=1S/C27H36N4O3S2/c1-3-4-5-6-7-8-21-17-28-27(29-18-21)31-15-13-22(14-16-31)26-30-23(20-35-26)19-34-24-9-11-25(12-10-24)36(2,32)33/h9-12,17-18,20,22H,3-8,13-16,19H2,1-2H3
InChIKeyUQHOLWJETJEYHJ-UHFFFAOYSA-N
MW528.74 g/mol
LogP5.81
Rot. Bonds12

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

2-[1-(5-heptylpyrimidin-2-yl)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole (PubChem CID 25025903) has the molecular formula C27H36N4O3S2 and a molecular weight of 528.74 g/mol. Its IUPAC name is 2-[1-(5-heptylpyrimidin-2-yl)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(5-heptylpyrimidin-2-yl)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole
PubChem CID25025903
Molecular FormulaC27H36N4O3S2
Molecular Weight528.74 g/mol
Exact Mass528.22
IUPAC Name2-[1-(5-heptylpyrimidin-2-yl)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole
SMILESCCCCCCCc1cnc(N2CCC(c3nc(COc4ccc(S(C)(=O)=O)cc4)cs3)CC2)nc1
InChIInChI=1S/C27H36N4O3S2/c1-3-4-5-6-7-8-21-17-28-27(29-18-21)31-15-13-22(14-16-31)26-30-23(20-35-26)19-34-24-9-11-25(12-10-24)36(2,32)33/h9-12,17-18,20,22H,3-8,13-16,19H2,1-2H3
InChIKeyUQHOLWJETJEYHJ-UHFFFAOYSA-N
XLogP5.81
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[1-(5-heptylpyrimidin-2-yl)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole?
The IUPAC name of 2-[1-(5-heptylpyrimidin-2-yl)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole (CID 25025903) is 2-[1-(5-heptylpyrimidin-2-yl)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-(5-heptylpyrimidin-2-yl)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole?
The canonical SMILES for 2-[1-(5-heptylpyrimidin-2-yl)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole is CCCCCCCc1cnc(N2CCC(c3nc(COc4ccc(S(C)(=O)=O)cc4)cs3)CC2)nc1.
What is the InChIKey of 2-[1-(5-heptylpyrimidin-2-yl)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole?
The InChIKey is UQHOLWJETJEYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S2/c1-3-4-5-6-7-8-21-17-28-27(29-18-21)31-15-13-22(14-16-31)26-30-23(20-35-26)19-34-24-9-11-25(12-10-24)36(2,32)33/h9-12,17-18,20,22H,3-8,13-16,19H2,1-2H3.
What are the key properties of 2-[1-(5-heptylpyrimidin-2-yl)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole?
2-[1-(5-heptylpyrimidin-2-yl)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole has a molecular weight of 528.74 g/mol, XLogP of 5.81, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-heptylpyrimidin-2-yl)piperidin-4-yl]-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole is sourced from PubChem (CID 25025903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).