1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-propylpentan-1-one

C21H28FN3OS — CID 90540298

IUPAC1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)N1CCCC(c2nnc(-c3ccccc3F)s2)C1
InChIInChI=1S/C21H28FN3OS/c1-3-8-15(9-4-2)21(26)25-13-7-10-16(14-25)19-23-24-20(27-19)17-11-5-6-12-18(17)22/h5-6,11-12,15-16H,3-4,7-10,13-14H2,1-2H3
InChIKeyIQDSFMGJQFURCT-UHFFFAOYSA-N
MW389.54 g/mol
LogP5.27
Rot. Bonds7

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

1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-propylpentan-1-one (PubChem CID 90540298) has the molecular formula C21H28FN3OS and a molecular weight of 389.54 g/mol. Its IUPAC name is 1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-propylpentan-1-one.

Molecular Properties

Compound Name1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-propylpentan-1-one
PubChem CID90540298
Molecular FormulaC21H28FN3OS
Molecular Weight389.54 g/mol
Exact Mass389.19
IUPAC Name1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)N1CCCC(c2nnc(-c3ccccc3F)s2)C1
InChIInChI=1S/C21H28FN3OS/c1-3-8-15(9-4-2)21(26)25-13-7-10-16(14-25)19-23-24-20(27-19)17-11-5-6-12-18(17)22/h5-6,11-12,15-16H,3-4,7-10,13-14H2,1-2H3
InChIKeyIQDSFMGJQFURCT-UHFFFAOYSA-N
XLogP5.27
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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]-N-(2-methoxyethyl)piperidine-1-carboxamide
CID 90491210
(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-bromophenyl)-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
CID 90491078
1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 90540311
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]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 90491137
1-benzofuran-2-yl-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
CID 90491115
N-(3,4-dichlorophenyl)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
CID 90491191
(E)-3-(2-chlorophenyl)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 71793094

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-propylpentan-1-one?
The IUPAC name of 1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-propylpentan-1-one (CID 90540298) is 1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-propylpentan-1-one.
What is the SMILES notation for 1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-propylpentan-1-one?
The canonical SMILES for 1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-propylpentan-1-one is CCCC(CCC)C(=O)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-propylpentan-1-one?
The InChIKey is IQDSFMGJQFURCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3OS/c1-3-8-15(9-4-2)21(26)25-13-7-10-16(14-25)19-23-24-20(27-19)17-11-5-6-12-18(17)22/h5-6,11-12,15-16H,3-4,7-10,13-14H2,1-2H3.
What are the key properties of 1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-propylpentan-1-one?
1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-propylpentan-1-one has a molecular weight of 389.54 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 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-propylpentan-1-one is sourced from PubChem (CID 90540298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).