2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole

C25H26N4O3S2 — CID 54596967

IUPAC2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole
SMILESCCc1cnc(N2CCC(Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)cc4s3)CC2)nc1
InChIInChI=1S/C25H26N4O3S2/c1-3-17-15-26-24(27-16-17)29-12-10-20(11-13-29)32-25-28-22-9-6-19(14-23(22)33-25)18-4-7-21(8-5-18)34(2,30)31/h4-9,14-16,20H,3,10-13H2,1-2H3
InChIKeyCTUJJZZXBPTILS-UHFFFAOYSA-N
MW494.64 g/mol
LogP4.77
Rot. Bonds6

About 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole

2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole (PubChem CID 54596967) has the molecular formula C25H26N4O3S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole
PubChem CID54596967
Molecular FormulaC25H26N4O3S2
Molecular Weight494.64 g/mol
Exact Mass494.14
IUPAC Name2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole
SMILESCCc1cnc(N2CCC(Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)cc4s3)CC2)nc1
InChIInChI=1S/C25H26N4O3S2/c1-3-17-15-26-24(27-16-17)29-12-10-20(11-13-29)32-25-28-22-9-6-19(14-23(22)33-25)18-4-7-21(8-5-18)34(2,30)31/h4-9,14-16,20H,3,10-13H2,1-2H3
InChIKeyCTUJJZZXBPTILS-UHFFFAOYSA-N
XLogP4.77
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.77
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]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole?
The IUPAC name of 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole (CID 54596967) is 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole?
The canonical SMILES for 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole is CCc1cnc(N2CCC(Oc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)cc4s3)CC2)nc1.
What is the InChIKey of 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole?
The InChIKey is CTUJJZZXBPTILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S2/c1-3-17-15-26-24(27-16-17)29-12-10-20(11-13-29)32-25-28-22-9-6-19(14-23(22)33-25)18-4-7-21(8-5-18)34(2,30)31/h4-9,14-16,20H,3,10-13H2,1-2H3.
What are the key properties of 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole?
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole has a molecular weight of 494.64 g/mol, XLogP of 4.77, 6 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]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole is sourced from PubChem (CID 54596967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).