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

C23H30FN7O5 — CID 45113779

IUPACN-[[(5S)-3-[3-fluoro-4-[4-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(CCCn4c([N+](=O)[O-])cnc4C)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H30FN7O5/c1-16-25-14-22(31(34)35)29(16)7-3-6-27-8-10-28(11-9-27)21-5-4-18(12-20(21)24)30-15-19(36-23(30)33)13-26-17(2)32/h4-5,12,14,19H,3,6-11,13,15H2,1-2H3,(H,26,32)/t19-/m0/s1
InChIKeyJDEGQQUIWFXQQD-IBGZPJMESA-N
MW503.54 g/mol
LogP1.91
Rot. Bonds9

About N-[[(5S)-3-[3-fluoro-4-[4-[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-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 45113779) has the molecular formula C23H30FN7O5 and a molecular weight of 503.54 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-[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-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID45113779
Molecular FormulaC23H30FN7O5
Molecular Weight503.54 g/mol
Exact Mass503.23
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[4-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(CCCn4c([N+](=O)[O-])cnc4C)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H30FN7O5/c1-16-25-14-22(31(34)35)29(16)7-3-6-27-8-10-28(11-9-27)21-5-4-18(12-20(21)24)30-15-19(36-23(30)33)13-26-17(2)32/h4-5,12,14,19H,3,6-11,13,15H2,1-2H3,(H,26,32)/t19-/m0/s1
InChIKeyJDEGQQUIWFXQQD-IBGZPJMESA-N
XLogP1.91
TPSA126.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 51.91
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-[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-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 45113779) is N-[[(5S)-3-[3-fluoro-4-[4-[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-[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-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(N3CCN(CCCn4c([N+](=O)[O-])cnc4C)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[4-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is JDEGQQUIWFXQQD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30FN7O5/c1-16-25-14-22(31(34)35)29(16)7-3-6-27-8-10-28(11-9-27)21-5-4-18(12-20(21)24)30-15-19(36-23(30)33)13-26-17(2)32/h4-5,12,14,19H,3,6-11,13,15H2,1-2H3,(H,26,32)/t19-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[4-[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-[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 503.54 g/mol, XLogP of 1.91, 9 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-[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 45113779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).