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

C21H22FN5OS — CID 67468179

IUPAC2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazole
SMILESFc1cnc(N2CCC(Oc3nc4ccc(C5=CCNCC5)cc4s3)CC2)nc1
InChIInChI=1S/C21H22FN5OS/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/h1-3,11-13,17,23H,4-10H2
InChIKeyMTGVDTORFBJRHY-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.65
Rot. Bonds4

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

2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazole (PubChem CID 67468179) has the molecular formula C21H22FN5OS and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazole
PubChem CID67468179
Molecular FormulaC21H22FN5OS
Molecular Weight411.51 g/mol
Exact Mass411.15
IUPAC Name2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazole
SMILESFc1cnc(N2CCC(Oc3nc4ccc(C5=CCNCC5)cc4s3)CC2)nc1
InChIInChI=1S/C21H22FN5OS/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/h1-3,11-13,17,23H,4-10H2
InChIKeyMTGVDTORFBJRHY-UHFFFAOYSA-N
XLogP3.65
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazole?
The IUPAC name of 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazole (CID 67468179) is 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazole?
The canonical SMILES for 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazole is Fc1cnc(N2CCC(Oc3nc4ccc(C5=CCNCC5)cc4s3)CC2)nc1.
What is the InChIKey of 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazole?
The InChIKey is MTGVDTORFBJRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5OS/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/h1-3,11-13,17,23H,4-10H2.
What are the key properties of 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazole?
2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazole has a molecular weight of 411.51 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 67468179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).