N-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C25H27FN4O5 — CID 10217504

IUPACN-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4cccc(O)c4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C25H27FN4O5/c1-17(31)27-15-21-16-30(25(34)35-21)19-6-7-23(22(26)14-19)28-9-11-29(12-10-28)24(33)8-5-18-3-2-4-20(32)13-18/h2-8,13-14,21,32H,9-12,15-16H2,1H3,(H,27,31)/b8-5+/t21-/m0/s1
InChIKeyOBNVSTLDZDHGRZ-FERLCFGISA-N
MW482.51 g/mol
LogP2.35
Rot. Bonds6

About N-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 10217504) has the molecular formula C25H27FN4O5 and a molecular weight of 482.51 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID10217504
Molecular FormulaC25H27FN4O5
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4cccc(O)c4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C25H27FN4O5/c1-17(31)27-15-21-16-30(25(34)35-21)19-6-7-23(22(26)14-19)28-9-11-29(12-10-28)24(33)8-5-18-3-2-4-20(32)13-18/h2-8,13-14,21,32H,9-12,15-16H2,1H3,(H,27,31)/b8-5+/t21-/m0/s1
InChIKeyOBNVSTLDZDHGRZ-FERLCFGISA-N
XLogP2.35
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 10217504) is N-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4cccc(O)c4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is OBNVSTLDZDHGRZ-FERLCFGISA-N. The full InChI is InChI=1S/C25H27FN4O5/c1-17(31)27-15-21-16-30(25(34)35-21)19-6-7-23(22(26)14-19)28-9-11-29(12-10-28)24(33)8-5-18-3-2-4-20(32)13-18/h2-8,13-14,21,32H,9-12,15-16H2,1H3,(H,27,31)/b8-5+/t21-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 482.51 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 10217504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).