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

C24H28FN5O3S2 — CID 71275460

IUPAC2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole
SMILESCCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(F)cn5)CC4)sc3c2)CC1
InChIInChI=1S/C24H28FN5O3S2/c1-2-13-35(31,32)30-11-5-17(6-12-30)18-3-4-21-22(14-18)34-24(28-21)33-20-7-9-29(10-8-20)23-26-15-19(25)16-27-23/h3-5,14-16,20H,2,6-13H2,1H3
InChIKeyQYQBUKOSWNMUAH-UHFFFAOYSA-N
MW517.65 g/mol
LogP4.10
Rot. Bonds7

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

2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole (PubChem CID 71275460) has the molecular formula C24H28FN5O3S2 and a molecular weight of 517.65 g/mol. Its IUPAC name is 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-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-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole
PubChem CID71275460
Molecular FormulaC24H28FN5O3S2
Molecular Weight517.65 g/mol
Exact Mass517.16
IUPAC Name2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole
SMILESCCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(F)cn5)CC4)sc3c2)CC1
InChIInChI=1S/C24H28FN5O3S2/c1-2-13-35(31,32)30-11-5-17(6-12-30)18-3-4-21-22(14-18)34-24(28-21)33-20-7-9-29(10-8-20)23-26-15-19(25)16-27-23/h3-5,14-16,20H,2,6-13H2,1H3
InChIKeyQYQBUKOSWNMUAH-UHFFFAOYSA-N
XLogP4.10
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 54.10
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-propylsulfonyl-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-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole (CID 71275460) is 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-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-propylsulfonyl-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-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole is CCCS(=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-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole?
The InChIKey is QYQBUKOSWNMUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3S2/c1-2-13-35(31,32)30-11-5-17(6-12-30)18-3-4-21-22(14-18)34-24(28-21)33-20-7-9-29(10-8-20)23-26-15-19(25)16-27-23/h3-5,14-16,20H,2,6-13H2,1H3.
What are the key properties of 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole?
2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole has a molecular weight of 517.65 g/mol, XLogP of 4.10, 7 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-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 71275460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).