[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone

C19H16BrFN2OS — CID 17499712

IUPAC[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone
SMILESO=C(c1cc(Br)ccc1F)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C19H16BrFN2OS/c20-13-5-6-15(21)14(11-13)19(24)23-9-7-12(8-10-23)18-22-16-3-1-2-4-17(16)25-18/h1-6,11-12H,7-10H2
InChIKeyQOOCGLNCZIOUJV-UHFFFAOYSA-N
MW419.32 g/mol
LogP5.22
Rot. Bonds2

About [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone (PubChem CID 17499712) has the molecular formula C19H16BrFN2OS and a molecular weight of 419.32 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone
PubChem CID17499712
Molecular FormulaC19H16BrFN2OS
Molecular Weight419.32 g/mol
Exact Mass418.02
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone
SMILESO=C(c1cc(Br)ccc1F)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C19H16BrFN2OS/c20-13-5-6-15(21)14(11-13)19(24)23-9-7-12(8-10-23)18-22-16-3-1-2-4-17(16)25-18/h1-6,11-12H,7-10H2
InChIKeyQOOCGLNCZIOUJV-UHFFFAOYSA-N
XLogP5.22
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.32
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 8751869
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,6-difluorophenyl)methanone
CID 1430879
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-iodophenyl)methanone
CID 21007826
2-[1-[1-(2,4-difluorophenyl)ethenyl]piperidin-4-yl]-1,3-benzothiazole
CID 158669564
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 43046487
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-iodophenyl)methanone
CID 25485731
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 1430211
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 27782572
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429148
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(2-methylpropylsulfanyl)phenyl]methanone
CID 21007846
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 37001049

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone (CID 17499712) is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone is O=C(c1cc(Br)ccc1F)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone?
The InChIKey is QOOCGLNCZIOUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN2OS/c20-13-5-6-15(21)14(11-13)19(24)23-9-7-12(8-10-23)18-22-16-3-1-2-4-17(16)25-18/h1-6,11-12H,7-10H2.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone?
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone has a molecular weight of 419.32 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone is sourced from PubChem (CID 17499712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).