2-[2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole

C16H21FN4O3S — CID 110395827

IUPAC2-[2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(CCN2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)o1
InChIInChI=1S/C16H21FN4O3S/c1-13-18-19-16(24-13)6-7-20-8-10-21(11-9-20)25(22,23)12-14-2-4-15(17)5-3-14/h2-5H,6-12H2,1H3
InChIKeyQTWNFFZYVMVEJH-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.21
Rot. Bonds6

About 2-[2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole

2-[2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 110395827) has the molecular formula C16H21FN4O3S and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-[2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
PubChem CID110395827
Molecular FormulaC16H21FN4O3S
Molecular Weight368.43 g/mol
Exact Mass368.13
IUPAC Name2-[2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(CCN2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)o1
InChIInChI=1S/C16H21FN4O3S/c1-13-18-19-16(24-13)6-7-20-8-10-21(11-9-20)25(22,23)12-14-2-4-15(17)5-3-14/h2-5H,6-12H2,1H3
InChIKeyQTWNFFZYVMVEJH-UHFFFAOYSA-N
XLogP1.21
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-5-[2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 110395826
2-methyl-5-[2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 110395825
[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone
CID 110396106
1-[(4-fluorophenyl)methylsulfonyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine
CID 90534098
2-[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
CID 110395798
1-benzylsulfonyl-4-[3-(4-fluorophenyl)propyl]piperazine
CID 110413693
1-(4-benzylsulfonylpiperazin-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethanone
CID 136523299
2-[4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]ethanol
CID 63310011
2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
CID 110395814
5-[4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one
CID 110395835
1-[2-(2-ethylimidazol-1-yl)ethyl]-4-[(4-fluorophenyl)methylsulfonyl]piperazine
CID 90561951
2-[2-(4-ethylsulfonylpiperazin-1-yl)ethyl]-5-phenyl-1,3,4-oxadiazole
CID 110658538

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole (CID 110395827) is 2-[2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(CCN2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)o1.
What is the InChIKey of 2-[2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is QTWNFFZYVMVEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O3S/c1-13-18-19-16(24-13)6-7-20-8-10-21(11-9-20)25(22,23)12-14-2-4-15(17)5-3-14/h2-5H,6-12H2,1H3.
What are the key properties of 2-[2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole?
2-[2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 368.43 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 110395827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).