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

C21H24N6O5 — CID 142671637

IUPACN-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ncccc4[N+](=O)[O-])CC3)cc2)C(=O)O1
InChIInChI=1S/C21H24N6O5/c1-15(28)23-13-18-14-26(21(29)32-18)17-6-4-16(5-7-17)24-9-11-25(12-10-24)20-19(27(30)31)3-2-8-22-20/h2-8,18H,9-14H2,1H3,(H,23,28)/t18-/m0/s1
InChIKeyCMASKTYJYQPRSG-SFHVURJKSA-N
MW440.46 g/mol
LogP1.78
Rot. Bonds6

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

N-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 142671637) has the molecular formula C21H24N6O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID142671637
Molecular FormulaC21H24N6O5
Molecular Weight440.46 g/mol
Exact Mass440.18
IUPAC NameN-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ncccc4[N+](=O)[O-])CC3)cc2)C(=O)O1
InChIInChI=1S/C21H24N6O5/c1-15(28)23-13-18-14-26(21(29)32-18)17-6-4-16(5-7-17)24-9-11-25(12-10-24)20-19(27(30)31)3-2-8-22-20/h2-8,18H,9-14H2,1H3,(H,23,28)/t18-/m0/s1
InChIKeyCMASKTYJYQPRSG-SFHVURJKSA-N
XLogP1.78
TPSA121.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

2-(3-methoxyphenyl)-N-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142671705
N-[[3-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68698825
N-[[2-oxo-3-(4-piperazin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462605
N-[[(5S)-2-oxo-3-quinolin-6-yl-1,3-oxazolidin-5-yl]methyl]acetamide;hydrochloride
CID 67664955
N-[[(5S)-2-oxo-3-(4-pyridin-3-ylphenyl)-1,3-oxazolidin-5-yl]methyl]acetamide
CID 14987829
N-[[(5S)-3-(3-nitro-4-phenylmethoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 57028429
N-[[(5S)-3-[3-fluoro-4-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 57275013
N-[[(5S)-3-[4-(3-methyl-4-oxopiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69311943
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
N-[(2-oxo-3-pyridin-2-yl-1,3-oxazolidin-5-yl)methyl]acetamide
CID 10082798
N-[[(5R)-3-[4-(hydroxymethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 54472628
N-[[3-[3-fluoro-4-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22087066

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 142671637) is N-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ncccc4[N+](=O)[O-])CC3)cc2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is CMASKTYJYQPRSG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N6O5/c1-15(28)23-13-18-14-26(21(29)32-18)17-6-4-16(5-7-17)24-9-11-25(12-10-24)20-19(27(30)31)3-2-8-22-20/h2-8,18H,9-14H2,1H3,(H,23,28)/t18-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 440.46 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 142671637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).