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

C21H20FN5OS — CID 141316112

IUPAC6-(2,3-dihydropyridin-4-yl)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole
SMILESFc1cnc(N2CCC(Oc3nc4ccc(C5=CC=NCC5)cc4s3)CC2)nc1
InChIInChI=1S/C21H20FN5OS/c22-16-12-24-20(25-13-16)27-9-5-17(6-10-27)28-21-26-18-2-1-15(11-19(18)29-21)14-3-7-23-8-4-14/h1-3,7,11-13,17H,4-6,8-10H2
InChIKeyPJYVLJXBQKKGDO-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.13
Rot. Bonds4

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

6-(2,3-dihydropyridin-4-yl)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole (PubChem CID 141316112) has the molecular formula C21H20FN5OS and a molecular weight of 409.49 g/mol. Its IUPAC name is 6-(2,3-dihydropyridin-4-yl)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole.

Molecular Properties

Compound Name6-(2,3-dihydropyridin-4-yl)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole
PubChem CID141316112
Molecular FormulaC21H20FN5OS
Molecular Weight409.49 g/mol
Exact Mass409.14
IUPAC Name6-(2,3-dihydropyridin-4-yl)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole
SMILESFc1cnc(N2CCC(Oc3nc4ccc(C5=CC=NCC5)cc4s3)CC2)nc1
InChIInChI=1S/C21H20FN5OS/c22-16-12-24-20(25-13-16)27-9-5-17(6-10-27)28-21-26-18-2-1-15(11-19(18)29-21)14-3-7-23-8-4-14/h1-3,7,11-13,17H,4-6,8-10H2
InChIKeyPJYVLJXBQKKGDO-UHFFFAOYSA-N
XLogP4.13
TPSA63.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Pyridine and pyrimidine derivative 1
CID 71543359
N-(6-(2-(3-(pyridin-3-yl)propoxy)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182020
N-(6-(2-(3-Phenylpropoxy)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182023
N-(6-(2-(3-Methoxypropoxy)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182024
N-(6-(2-(3-Morpholinopropoxy)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182142
N-(6-(2-benzylpyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182146
N-(6-(2-(Benzylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182285
N-(6-(2-(Phenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182286
N-(6-(2-(2-Fluorophenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182424
N-(6-(2-(4-Fluorophenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182427
N-(6-(2-(2-Methylphenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182709
N-(6-(2-(3-Methylphenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182710

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydropyridin-4-yl)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole?
The IUPAC name of 6-(2,3-dihydropyridin-4-yl)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole (CID 141316112) is 6-(2,3-dihydropyridin-4-yl)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole.
What is the SMILES notation for 6-(2,3-dihydropyridin-4-yl)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole?
The canonical SMILES for 6-(2,3-dihydropyridin-4-yl)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole is Fc1cnc(N2CCC(Oc3nc4ccc(C5=CC=NCC5)cc4s3)CC2)nc1.
What is the InChIKey of 6-(2,3-dihydropyridin-4-yl)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole?
The InChIKey is PJYVLJXBQKKGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5OS/c22-16-12-24-20(25-13-16)27-9-5-17(6-10-27)28-21-26-18-2-1-15(11-19(18)29-21)14-3-7-23-8-4-14/h1-3,7,11-13,17H,4-6,8-10H2.
What are the key properties of 6-(2,3-dihydropyridin-4-yl)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole?
6-(2,3-dihydropyridin-4-yl)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole has a molecular weight of 409.49 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydropyridin-4-yl)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole is sourced from PubChem (CID 141316112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).