3-nitro-N-[(2S)-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-2-yl]benzamide

C20H23N5O4 — CID 9226398

IUPAC3-nitro-N-[(2S)-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C20H23N5O4/c1-15(22-19(26)17-3-2-4-18(13-17)25(28)29)20(27)24-11-9-23(10-12-24)14-16-5-7-21-8-6-16/h2-8,13,15H,9-12,14H2,1H3,(H,22,26)/t15-/m0/s1
InChIKeyRNSTYGGAQSNAIE-HNNXBMFYSA-N
MW397.44 g/mol
LogP1.45
Rot. Bonds6

About 3-nitro-N-[(2S)-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-2-yl]benzamide

3-nitro-N-[(2S)-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-2-yl]benzamide (PubChem CID 9226398) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 3-nitro-N-[(2S)-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-2-yl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[(2S)-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-2-yl]benzamide
PubChem CID9226398
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name3-nitro-N-[(2S)-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C20H23N5O4/c1-15(22-19(26)17-3-2-4-18(13-17)25(28)29)20(27)24-11-9-23(10-12-24)14-16-5-7-21-8-6-16/h2-8,13,15H,9-12,14H2,1H3,(H,22,26)/t15-/m0/s1
InChIKeyRNSTYGGAQSNAIE-HNNXBMFYSA-N
XLogP1.45
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 48733274
3-nitro-N-[1-oxo-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-2-yl]benzamide
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N-[1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119373398
N-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 94825191
N-[1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55564684
N-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 34426748
N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 31279747
N-[1-(3-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 119377800
N-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51147697
(3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572593
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
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Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(2S)-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-2-yl]benzamide?
The IUPAC name of 3-nitro-N-[(2S)-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-2-yl]benzamide (CID 9226398) is 3-nitro-N-[(2S)-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-2-yl]benzamide.
What is the SMILES notation for 3-nitro-N-[(2S)-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-2-yl]benzamide?
The canonical SMILES for 3-nitro-N-[(2S)-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-2-yl]benzamide is C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 3-nitro-N-[(2S)-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-2-yl]benzamide?
The InChIKey is RNSTYGGAQSNAIE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-15(22-19(26)17-3-2-4-18(13-17)25(28)29)20(27)24-11-9-23(10-12-24)14-16-5-7-21-8-6-16/h2-8,13,15H,9-12,14H2,1H3,(H,22,26)/t15-/m0/s1.
What are the key properties of 3-nitro-N-[(2S)-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-2-yl]benzamide?
3-nitro-N-[(2S)-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-2-yl]benzamide has a molecular weight of 397.44 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(2S)-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-2-yl]benzamide is sourced from PubChem (CID 9226398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).