3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,2,5-thiadiazole

C13H14F2N4S — CID 154583258

IUPAC3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,2,5-thiadiazole
SMILESFc1ccc(CN2CCN(c3cnsn3)CC2)cc1F
InChIInChI=1S/C13H14F2N4S/c14-11-2-1-10(7-12(11)15)9-18-3-5-19(6-4-18)13-8-16-20-17-13/h1-2,7-8H,3-6,9H2
InChIKeyNKFJLUNLMVKOMR-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.14
Rot. Bonds3

About 3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,2,5-thiadiazole

3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,2,5-thiadiazole (PubChem CID 154583258) has the molecular formula C13H14F2N4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,2,5-thiadiazole
PubChem CID154583258
Molecular FormulaC13H14F2N4S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,2,5-thiadiazole
SMILESFc1ccc(CN2CCN(c3cnsn3)CC2)cc1F
InChIInChI=1S/C13H14F2N4S/c14-11-2-1-10(7-12(11)15)9-18-3-5-19(6-4-18)13-8-16-20-17-13/h1-2,7-8H,3-6,9H2
InChIKeyNKFJLUNLMVKOMR-UHFFFAOYSA-N
XLogP2.14
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]pyridazin-3-yl]morpholine
CID 154580855
2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4,5,6-trimethylpyrimidine
CID 163316237
4-[2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine
CID 154580930
4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
CID 154581240
2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4-methylpyrimidine
CID 154580839
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone
CID 56814595
1-[(3,4-difluorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]piperazine
CID 171912522
1-[(3,4-difluorophenyl)methyl]-4-(furan-2-ylmethyl)piperazine
CID 3650083
3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 65053964
2-methyl-4-[[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methyl]-1,3-oxazole
CID 154583028
2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061399
8-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 166605310

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,2,5-thiadiazole?
The IUPAC name of 3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,2,5-thiadiazole (CID 154583258) is 3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,2,5-thiadiazole.
What is the SMILES notation for 3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,2,5-thiadiazole?
The canonical SMILES for 3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,2,5-thiadiazole is Fc1ccc(CN2CCN(c3cnsn3)CC2)cc1F.
What is the InChIKey of 3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,2,5-thiadiazole?
The InChIKey is NKFJLUNLMVKOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4S/c14-11-2-1-10(7-12(11)15)9-18-3-5-19(6-4-18)13-8-16-20-17-13/h1-2,7-8H,3-6,9H2.
What are the key properties of 3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,2,5-thiadiazole?
3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,2,5-thiadiazole has a molecular weight of 296.35 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,2,5-thiadiazole is sourced from PubChem (CID 154583258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).