benzyl 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate

C24H25FN2O5S — CID 3841256

IUPACbenzyl 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
SMILESO=C(OCc1ccccc1)C1COC(=O)N1C1CCN(C(=O)CSc2ccc(F)cc2)CC1
InChIInChI=1S/C24H25FN2O5S/c25-18-6-8-20(9-7-18)33-16-22(28)26-12-10-19(11-13-26)27-21(15-32-24(27)30)23(29)31-14-17-4-2-1-3-5-17/h1-9,19,21H,10-16H2
InChIKeyULIIOEHUCJNZSD-UHFFFAOYSA-N
MW472.54 g/mol
LogP3.47
Rot. Bonds7

About benzyl 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate

benzyl 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate (PubChem CID 3841256) has the molecular formula C24H25FN2O5S and a molecular weight of 472.54 g/mol. Its IUPAC name is benzyl 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
PubChem CID3841256
Molecular FormulaC24H25FN2O5S
Molecular Weight472.54 g/mol
Exact Mass472.15
IUPAC Namebenzyl 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
SMILESO=C(OCc1ccccc1)C1COC(=O)N1C1CCN(C(=O)CSc2ccc(F)cc2)CC1
InChIInChI=1S/C24H25FN2O5S/c25-18-6-8-20(9-7-18)33-16-22(28)26-12-10-19(11-13-26)27-21(15-32-24(27)30)23(29)31-14-17-4-2-1-3-5-17/h1-9,19,21H,10-16H2
InChIKeyULIIOEHUCJNZSD-UHFFFAOYSA-N
XLogP3.47
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The IUPAC name of benzyl 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate (CID 3841256) is benzyl 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for benzyl 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for benzyl 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate is O=C(OCc1ccccc1)C1COC(=O)N1C1CCN(C(=O)CSc2ccc(F)cc2)CC1.
What is the InChIKey of benzyl 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The InChIKey is ULIIOEHUCJNZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O5S/c25-18-6-8-20(9-7-18)33-16-22(28)26-12-10-19(11-13-26)27-21(15-32-24(27)30)23(29)31-14-17-4-2-1-3-5-17/h1-9,19,21H,10-16H2.
What are the key properties of benzyl 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
benzyl 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate has a molecular weight of 472.54 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 3841256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).