1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone

C19H18FN5OS2 — CID 90540311

IUPAC1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)N1CCCC(c2nnc(-c3ccccc3F)s2)C1
InChIInChI=1S/C19H18FN5OS2/c20-15-7-2-1-6-14(15)18-24-23-17(28-18)13-5-3-10-25(11-13)16(26)12-27-19-21-8-4-9-22-19/h1-2,4,6-9,13H,3,5,10-12H2
InChIKeyYFZRGOKTCRRUSE-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.63
Rot. Bonds5

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

1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 90540311) has the molecular formula C19H18FN5OS2 and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
PubChem CID90540311
Molecular FormulaC19H18FN5OS2
Molecular Weight415.52 g/mol
Exact Mass415.09
IUPAC Name1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)N1CCCC(c2nnc(-c3ccccc3F)s2)C1
InChIInChI=1S/C19H18FN5OS2/c20-15-7-2-1-6-14(15)18-24-23-17(28-18)13-5-3-10-25(11-13)16(26)12-27-19-21-8-4-9-22-19/h1-2,4,6-9,13H,3,5,10-12H2
InChIKeyYFZRGOKTCRRUSE-UHFFFAOYSA-N
XLogP3.63
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopentyl-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
CID 90540320
[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 90491137
N-(2-fluorophenyl)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
CID 90491194
1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-propylpentan-1-one
CID 90540298
(4-bromophenyl)-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
CID 90491079
[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(4-phenylphenyl)methanone
CID 121069798
[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(2-phenyl-1,3-oxazol-5-yl)methanone
CID 90540310
6-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one
CID 71780374
3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)piperidine-1-carboxamide
CID 90491210
1-benzofuran-2-yl-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
CID 90491115
(3-bromophenyl)-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
CID 90491078
N-(3,4-dichlorophenyl)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
CID 90491191

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone (CID 90540311) is 1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone is O=C(CSc1ncccn1)N1CCCC(c2nnc(-c3ccccc3F)s2)C1.
What is the InChIKey of 1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is YFZRGOKTCRRUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5OS2/c20-15-7-2-1-6-14(15)18-24-23-17(28-18)13-5-3-10-25(11-13)16(26)12-27-19-21-8-4-9-22-19/h1-2,4,6-9,13H,3,5,10-12H2.
What are the key properties of 1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 415.52 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 90540311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).