2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-benzothiazole

C18H16BrFN2OS — CID 56671917

IUPAC2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-benzothiazole
SMILESFc1ccc(Br)c(OC2CCN(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C18H16BrFN2OS/c19-14-6-5-12(20)11-16(14)23-13-7-9-22(10-8-13)18-21-15-3-1-2-4-17(15)24-18/h1-6,11,13H,7-10H2
InChIKeyHQZYPXRPDCWUAU-UHFFFAOYSA-N
MW407.31 g/mol
LogP5.25
Rot. Bonds3

About 2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-benzothiazole

2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-benzothiazole (PubChem CID 56671917) has the molecular formula C18H16BrFN2OS and a molecular weight of 407.31 g/mol. Its IUPAC name is 2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-benzothiazole
PubChem CID56671917
Molecular FormulaC18H16BrFN2OS
Molecular Weight407.31 g/mol
Exact Mass406.02
IUPAC Name2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-benzothiazole
SMILESFc1ccc(Br)c(OC2CCN(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C18H16BrFN2OS/c19-14-6-5-12(20)11-16(14)23-13-7-9-22(10-8-13)18-21-15-3-1-2-4-17(15)24-18/h1-6,11,13H,7-10H2
InChIKeyHQZYPXRPDCWUAU-UHFFFAOYSA-N
XLogP5.25
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.31
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(5-chloro-3-pyridinyl)oxy]piperidin-1-yl]-1,3-benzothiazole
CID 146102282
2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-phenyl-1,3-benzothiazole
CID 174498478
6-fluoro-2-[4-(6-methylpyrazin-2-yl)oxypiperidin-1-yl]-1,3-benzothiazole
CID 171702679
2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole
CID 175245982
2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazole
CID 174498305
6-fluoro-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121083473
1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 62068037
1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)ethanamine
CID 67883380
5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-3-(2H-tetrazol-5-yl)-1,2,4-oxadiazole
CID 141208894
2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]-6-fluorobenzonitrile
CID 71883473
4-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]morpholine
CID 171691387
2-[4-(2-fluoroanilino)piperidin-1-yl]-1,3-benzothiazol-5-ol
CID 91133031

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-benzothiazole (CID 56671917) is 2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-benzothiazole is Fc1ccc(Br)c(OC2CCN(c3nc4ccccc4s3)CC2)c1.
What is the InChIKey of 2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-benzothiazole?
The InChIKey is HQZYPXRPDCWUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN2OS/c19-14-6-5-12(20)11-16(14)23-13-7-9-22(10-8-13)18-21-15-3-1-2-4-17(15)24-18/h1-6,11,13H,7-10H2.
What are the key properties of 2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-benzothiazole?
2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-benzothiazole has a molecular weight of 407.31 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 56671917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).