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

C22H24FN5O3S2 — CID 71275461

IUPAC2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole
SMILESCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(F)cn5)CC4)sc3c2)CC1
InChIInChI=1S/C22H24FN5O3S2/c1-33(29,30)28-10-4-15(5-11-28)16-2-3-19-20(12-16)32-22(26-19)31-18-6-8-27(9-7-18)21-24-13-17(23)14-25-21/h2-4,12-14,18H,5-11H2,1H3
InChIKeyBOFFBUQWVJSOSS-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.32
Rot. Bonds5

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

2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole (PubChem CID 71275461) has the molecular formula C22H24FN5O3S2 and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole
PubChem CID71275461
Molecular FormulaC22H24FN5O3S2
Molecular Weight489.60 g/mol
Exact Mass489.13
IUPAC Name2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole
SMILESCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(F)cn5)CC4)sc3c2)CC1
InChIInChI=1S/C22H24FN5O3S2/c1-33(29,30)28-10-4-15(5-11-28)16-2-3-19-20(12-16)32-22(26-19)31-18-6-8-27(9-7-18)21-24-13-17(23)14-25-21/h2-4,12-14,18H,5-11H2,1H3
InChIKeyBOFFBUQWVJSOSS-UHFFFAOYSA-N
XLogP3.32
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole?
The IUPAC name of 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole (CID 71275461) is 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole?
The canonical SMILES for 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole is CS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(F)cn5)CC4)sc3c2)CC1.
What is the InChIKey of 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole?
The InChIKey is BOFFBUQWVJSOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3S2/c1-33(29,30)28-10-4-15(5-11-28)16-2-3-19-20(12-16)32-22(26-19)31-18-6-8-27(9-7-18)21-24-13-17(23)14-25-21/h2-4,12-14,18H,5-11H2,1H3.
What are the key properties of 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole?
2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole has a molecular weight of 489.60 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 71275461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).