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

C23H30FN7O6 — CID 45113780

IUPACN-[[(5S)-3-[3-fluoro-4-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC1=NC=C(N1CC(CN2CCN(CC2)C3=C(C=C(C=C3)N4C[C@@H](OC4=O)CNC(=O)C)F)O)[N+](=O)[O-]
InChIInChI=1S/C23H30FN7O6/c1-15-25-11-22(31(35)36)29(15)13-18(33)12-27-5-7-28(8-6-27)21-4-3-17(9-20(21)24)30-14-19(37-23(30)34)10-26-16(2)32/h3-4,9,11,18-19,33H,5-8,10,12-14H2,1-2H3,(H,26,32)/t18?,19-/m0/s1
InChIKeyUYWCJAUYDYZBTQ-GGYWPGCISA-N
MW519.50 g/mol
LogP0.50
Rot. Bonds8

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

N-[[(5S)-3-[3-fluoro-4-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 45113780) has the molecular formula C23H30FN7O6 and a molecular weight of 519.50 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID45113780
Molecular FormulaC23H30FN7O6
Molecular Weight519.50 g/mol
Exact Mass519.22
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC1=NC=C(N1CC(CN2CCN(CC2)C3=C(C=C(C=C3)N4C[C@@H](OC4=O)CNC(=O)C)F)O)[N+](=O)[O-]
InChIInChI=1S/C23H30FN7O6/c1-15-25-11-22(31(35)36)29(15)13-18(33)12-27-5-7-28(8-6-27)21-4-3-17(9-20(21)24)30-14-19(37-23(30)34)10-26-16(2)32/h3-4,9,11,18-19,33H,5-8,10,12-14H2,1-2H3,(H,26,32)/t18?,19-/m0/s1
InChIKeyUYWCJAUYDYZBTQ-GGYWPGCISA-N
XLogP0.50
TPSA149.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity826

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.50
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]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-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 45113780) is N-[[(5S)-3-[3-fluoro-4-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]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-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]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-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC1=NC=C(N1CC(CN2CCN(CC2)C3=C(C=C(C=C3)N4C[C@@H](OC4=O)CNC(=O)C)F)O)[N+](=O)[O-].
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is UYWCJAUYDYZBTQ-GGYWPGCISA-N. The full InChI is InChI=1S/C23H30FN7O6/c1-15-25-11-22(31(35)36)29(15)13-18(33)12-27-5-7-28(8-6-27)21-4-3-17(9-20(21)24)30-14-19(37-23(30)34)10-26-16(2)32/h3-4,9,11,18-19,33H,5-8,10,12-14H2,1-2H3,(H,26,32)/t18?,19-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 519.50 g/mol, XLogP of 0.50, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 45113780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).