(4-bromophenyl)-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone

C20H17BrFN3OS — CID 90491079

IUPAC(4-bromophenyl)-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCCC(c2nnc(-c3ccccc3F)s2)C1
InChIInChI=1S/C20H17BrFN3OS/c21-15-9-7-13(8-10-15)20(26)25-11-3-4-14(12-25)18-23-24-19(27-18)16-5-1-2-6-17(16)22/h1-2,5-10,14H,3-4,11-12H2
InChIKeyFJENQEWLUOZRPR-UHFFFAOYSA-N
MW446.35 g/mol
LogP5.13
Rot. Bonds3

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

(4-bromophenyl)-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone (PubChem CID 90491079) has the molecular formula C20H17BrFN3OS and a molecular weight of 446.35 g/mol. Its IUPAC name is (4-bromophenyl)-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
PubChem CID90491079
Molecular FormulaC20H17BrFN3OS
Molecular Weight446.35 g/mol
Exact Mass445.03
IUPAC Name(4-bromophenyl)-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCCC(c2nnc(-c3ccccc3F)s2)C1
InChIInChI=1S/C20H17BrFN3OS/c21-15-9-7-13(8-10-15)20(26)25-11-3-4-14(12-25)18-23-24-19(27-18)16-5-1-2-6-17(16)22/h1-2,5-10,14H,3-4,11-12H2
InChIKeyFJENQEWLUOZRPR-UHFFFAOYSA-N
XLogP5.13
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.35
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(4-phenylphenyl)methanone
CID 121069798
(3-bromophenyl)-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
CID 90491078
N-cyclopentyl-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
CID 90540320
N-(2-fluorophenyl)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
CID 90491194
[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 90491137
1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-propylpentan-1-one
CID 90540298
1-benzofuran-2-yl-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
CID 90491115
6-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one
CID 71780374
1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 90540311
[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(2-phenyl-1,3-oxazol-5-yl)methanone
CID 90540310
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 16857587
3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)piperidine-1-carboxamide
CID 90491210

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone (CID 90491079) is (4-bromophenyl)-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone is O=C(c1ccc(Br)cc1)N1CCCC(c2nnc(-c3ccccc3F)s2)C1.
What is the InChIKey of (4-bromophenyl)-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is FJENQEWLUOZRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN3OS/c21-15-9-7-13(8-10-15)20(26)25-11-3-4-14(12-25)18-23-24-19(27-18)16-5-1-2-6-17(16)22/h1-2,5-10,14H,3-4,11-12H2.
What are the key properties of (4-bromophenyl)-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone?
(4-bromophenyl)-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 446.35 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 90491079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).