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

C22H28FN7O5 — CID 45113916

IUPACN-[[(5S)-3-[3-fluoro-4-[4-[3-(2-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(CCCn4ccnc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H28FN7O5/c1-16(31)25-14-18-15-29(22(32)35-18)17-3-4-20(19(23)13-17)27-11-9-26(10-12-27)6-2-7-28-8-5-24-21(28)30(33)34/h3-5,8,13,18H,2,6-7,9-12,14-15H2,1H3,(H,25,31)/t18-/m0/s1
InChIKeyIWRFXZILQDPICM-SFHVURJKSA-N
MW489.51 g/mol
LogP1.60
Rot. Bonds9

About N-[[(5S)-3-[3-fluoro-4-[4-[3-(2-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-nitroimidazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 45113916) 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-[3-(2-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-nitroimidazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID45113916
Molecular FormulaC22H28FN7O5
Molecular Weight489.51 g/mol
Exact Mass489.21
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[4-[3-(2-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(CCCn4ccnc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H28FN7O5/c1-16(31)25-14-18-15-29(22(32)35-18)17-3-4-20(19(23)13-17)27-11-9-26(10-12-27)6-2-7-28-8-5-24-21(28)30(33)34/h3-5,8,13,18H,2,6-7,9-12,14-15H2,1H3,(H,25,31)/t18-/m0/s1
InChIKeyIWRFXZILQDPICM-SFHVURJKSA-N
XLogP1.60
TPSA126.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 51.60
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-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-nitroimidazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 45113916) is N-[[(5S)-3-[3-fluoro-4-[4-[3-(2-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-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-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(CCCn4ccnc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[4-[3-(2-nitroimidazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is IWRFXZILQDPICM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28FN7O5/c1-16(31)25-14-18-15-29(22(32)35-18)17-3-4-20(19(23)13-17)27-11-9-26(10-12-27)6-2-7-28-8-5-24-21(28)30(33)34/h3-5,8,13,18H,2,6-7,9-12,14-15H2,1H3,(H,25,31)/t18-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[4-[3-(2-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-nitroimidazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 489.51 g/mol, XLogP of 1.60, 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-nitroimidazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 45113916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).