ethyl 4-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate

C19H22FN5O5S — CID 3242129

IUPACethyl 4-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)CC1
InChIInChI=1S/C19H22FN5O5S/c1-2-29-19(28)25-9-7-24(8-10-25)16(26)12-31-18-23-22-15(30-18)11-21-17(27)13-5-3-4-6-14(13)20/h3-6H,2,7-12H2,1H3,(H,21,27)
InChIKeyOULUVCBDXUGGSK-UHFFFAOYSA-N
MW451.48 g/mol
LogP1.53
Rot. Bonds7

About ethyl 4-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate (PubChem CID 3242129) has the molecular formula C19H22FN5O5S and a molecular weight of 451.48 g/mol. Its IUPAC name is ethyl 4-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
PubChem CID3242129
Molecular FormulaC19H22FN5O5S
Molecular Weight451.48 g/mol
Exact Mass451.13
IUPAC Nameethyl 4-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)CC1
InChIInChI=1S/C19H22FN5O5S/c1-2-29-19(28)25-9-7-24(8-10-25)16(26)12-31-18-23-22-15(30-18)11-21-17(27)13-5-3-4-6-14(13)20/h3-6H,2,7-12H2,1H3,(H,21,27)
InChIKeyOULUVCBDXUGGSK-UHFFFAOYSA-N
XLogP1.53
TPSA117.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate (CID 3242129) is ethyl 4-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)CC1.
What is the InChIKey of ethyl 4-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The InChIKey is OULUVCBDXUGGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O5S/c1-2-29-19(28)25-9-7-24(8-10-25)16(26)12-31-18-23-22-15(30-18)11-21-17(27)13-5-3-4-6-14(13)20/h3-6H,2,7-12H2,1H3,(H,21,27).
What are the key properties of ethyl 4-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate has a molecular weight of 451.48 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 3242129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).