(3S)-1-benzyl-4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpiperazine-2,5-dione

C21H19FN4O3 — CID 165420938

IUPAC(3S)-1-benzyl-4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpiperazine-2,5-dione
SMILESC[C@H]1C(=O)N(Cc2ccccc2)CC(=O)N1Cc1nnc(-c2cccc(F)c2)o1
InChIInChI=1S/C21H19FN4O3/c1-14-21(28)25(11-15-6-3-2-4-7-15)13-19(27)26(14)12-18-23-24-20(29-18)16-8-5-9-17(22)10-16/h2-10,14H,11-13H2,1H3/t14-/m0/s1
InChIKeySIBBKTXEDGJNEO-AWEZNQCLSA-N
MW394.41 g/mol
LogP2.64
Rot. Bonds5

About (3S)-1-benzyl-4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpiperazine-2,5-dione

(3S)-1-benzyl-4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpiperazine-2,5-dione (PubChem CID 165420938) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is (3S)-1-benzyl-4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-benzyl-4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpiperazine-2,5-dione
PubChem CID165420938
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name(3S)-1-benzyl-4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpiperazine-2,5-dione
SMILESC[C@H]1C(=O)N(Cc2ccccc2)CC(=O)N1Cc1nnc(-c2cccc(F)c2)o1
InChIInChI=1S/C21H19FN4O3/c1-14-21(28)25(11-15-6-3-2-4-7-15)13-19(27)26(14)12-18-23-24-20(29-18)16-8-5-9-17(22)10-16/h2-10,14H,11-13H2,1H3/t14-/m0/s1
InChIKeySIBBKTXEDGJNEO-AWEZNQCLSA-N
XLogP2.64
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpiperazine-2,5-dione?
The IUPAC name of (3S)-1-benzyl-4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpiperazine-2,5-dione (CID 165420938) is (3S)-1-benzyl-4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpiperazine-2,5-dione.
What is the SMILES notation for (3S)-1-benzyl-4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpiperazine-2,5-dione?
The canonical SMILES for (3S)-1-benzyl-4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpiperazine-2,5-dione is C[C@H]1C(=O)N(Cc2ccccc2)CC(=O)N1Cc1nnc(-c2cccc(F)c2)o1.
What is the InChIKey of (3S)-1-benzyl-4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpiperazine-2,5-dione?
The InChIKey is SIBBKTXEDGJNEO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-14-21(28)25(11-15-6-3-2-4-7-15)13-19(27)26(14)12-18-23-24-20(29-18)16-8-5-9-17(22)10-16/h2-10,14H,11-13H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-1-benzyl-4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpiperazine-2,5-dione?
(3S)-1-benzyl-4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpiperazine-2,5-dione has a molecular weight of 394.41 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 165420938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).