6-(1-ethenylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole

C26H31N5O3S2 — CID 54596332

IUPAC6-(1-ethenylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole
SMILESC=CS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(CCC)cn5)CC4)sc3c2)CC1
InChIInChI=1S/C26H31N5O3S2/c1-3-5-19-17-27-25(28-18-19)30-12-10-22(11-13-30)34-26-29-23-7-6-21(16-24(23)35-26)20-8-14-31(15-9-20)36(32,33)4-2/h4,6-8,16-18,22H,2-3,5,9-15H2,1H3
InChIKeyVFIFHWZIJIROOD-UHFFFAOYSA-N
MW525.70 g/mol
LogP4.65
Rot. Bonds8

About 6-(1-ethenylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole

6-(1-ethenylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole (PubChem CID 54596332) has the molecular formula C26H31N5O3S2 and a molecular weight of 525.70 g/mol. Its IUPAC name is 6-(1-ethenylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole.

Molecular Properties

Compound Name6-(1-ethenylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole
PubChem CID54596332
Molecular FormulaC26H31N5O3S2
Molecular Weight525.70 g/mol
Exact Mass525.19
IUPAC Name6-(1-ethenylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole
SMILESC=CS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(CCC)cn5)CC4)sc3c2)CC1
InChIInChI=1S/C26H31N5O3S2/c1-3-5-19-17-27-25(28-18-19)30-12-10-22(11-13-30)34-26-29-23-7-6-21(16-24(23)35-26)20-8-14-31(15-9-20)36(32,33)4-2/h4,6-8,16-18,22H,2-3,5,9-15H2,1H3
InChIKeyVFIFHWZIJIROOD-UHFFFAOYSA-N
XLogP4.65
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.70
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(1-ethenylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole?
The IUPAC name of 6-(1-ethenylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole (CID 54596332) is 6-(1-ethenylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole.
What is the SMILES notation for 6-(1-ethenylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole?
The canonical SMILES for 6-(1-ethenylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole is C=CS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(CCC)cn5)CC4)sc3c2)CC1.
What is the InChIKey of 6-(1-ethenylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole?
The InChIKey is VFIFHWZIJIROOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S2/c1-3-5-19-17-27-25(28-18-19)30-12-10-22(11-13-30)34-26-29-23-7-6-21(16-24(23)35-26)20-8-14-31(15-9-20)36(32,33)4-2/h4,6-8,16-18,22H,2-3,5,9-15H2,1H3.
What are the key properties of 6-(1-ethenylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole?
6-(1-ethenylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole has a molecular weight of 525.70 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethenylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole is sourced from PubChem (CID 54596332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).