N-[[(5S)-3-[3-fluoro-4-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C22H28FN7O5 — CID 45113778

IUPACN-[[(5S)-3-[3-fluoro-4-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(CCn4c([N+](=O)[O-])cnc4C)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H28FN7O5/c1-15-24-13-21(30(33)34)28(15)10-7-26-5-8-27(9-6-26)20-4-3-17(11-19(20)23)29-14-18(35-22(29)32)12-25-16(2)31/h3-4,11,13,18H,5-10,12,14H2,1-2H3,(H,25,31)/t18-/m0/s1
InChIKeyKMYDUTYVOYZTSA-SFHVURJKSA-N
MW489.51 g/mol
LogP1.52
Rot. Bonds8

About N-[[(5S)-3-[3-fluoro-4-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[3-fluoro-4-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 45113778) has the molecular formula C22H28FN7O5 and a molecular weight of 489.51 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID45113778
Molecular FormulaC22H28FN7O5
Molecular Weight489.51 g/mol
Exact Mass489.21
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(CCn4c([N+](=O)[O-])cnc4C)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H28FN7O5/c1-15-24-13-21(30(33)34)28(15)10-7-26-5-8-27(9-6-26)20-4-3-17(11-19(20)23)29-14-18(35-22(29)32)12-25-16(2)31/h3-4,11,13,18H,5-10,12,14H2,1-2H3,(H,25,31)/t18-/m0/s1
InChIKeyKMYDUTYVOYZTSA-SFHVURJKSA-N
XLogP1.52
TPSA126.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 45113778) is N-[[(5S)-3-[3-fluoro-4-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]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-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(N3CCN(CCn4c([N+](=O)[O-])cnc4C)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is KMYDUTYVOYZTSA-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28FN7O5/c1-15-24-13-21(30(33)34)28(15)10-7-26-5-8-27(9-6-26)20-4-3-17(11-19(20)23)29-14-18(35-22(29)32)12-25-16(2)31/h3-4,11,13,18H,5-10,12,14H2,1-2H3,(H,25,31)/t18-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 489.51 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 45113778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).