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

C21H22N6O5S — CID 55500871

IUPAC3-nitro-N-[1-oxo-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-2-yl]benzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1
InChIInChI=1S/C21H22N6O5S/c1-14(22-20(28)15-4-2-5-16(12-15)27(30)31)21(29)26-9-7-25(8-10-26)13-18-23-19(24-32-18)17-6-3-11-33-17/h2-6,11-12,14H,7-10,13H2,1H3,(H,22,28)
InChIKeyCSHKQYPVBCHGCG-UHFFFAOYSA-N
MW470.51 g/mol
LogP2.17
Rot. Bonds7

About 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

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 (PubChem CID 55500871) has the molecular formula C21H22N6O5S and a molecular weight of 470.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-nitro-N-[1-oxo-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-2-yl]benzamide
PubChem CID55500871
Molecular FormulaC21H22N6O5S
Molecular Weight470.51 g/mol
Exact Mass470.14
IUPAC Name3-nitro-N-[1-oxo-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-2-yl]benzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1
InChIInChI=1S/C21H22N6O5S/c1-14(22-20(28)15-4-2-5-16(12-15)27(30)31)21(29)26-9-7-25(8-10-26)13-18-23-19(24-32-18)17-6-3-11-33-17/h2-6,11-12,14H,7-10,13H2,1H3,(H,22,28)
InChIKeyCSHKQYPVBCHGCG-UHFFFAOYSA-N
XLogP2.17
TPSA134.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

3-nitro-N-[(2S)-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-2-yl]benzamide
CID 9226398
[2-(methylamino)-5-nitrophenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 16962201
(2R)-2-amino-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119839831
2-(4-nitrophenyl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 46516886
(2-chloro-4-nitrophenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 26083851
N-[1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 48733274
N-[1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 42934405
N-butan-2-yl-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]acetamide
CID 134045410
3-nitro-N-[1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzamide
CID 55376068
2-phenyl-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butan-1-one
CID 46533225
2-(4-methoxyphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 55518538
N-[2-oxo-1-phenyl-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 51113226

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 55500871) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1.
What is the InChIKey of 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?
The InChIKey is CSHKQYPVBCHGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O5S/c1-14(22-20(28)15-4-2-5-16(12-15)27(30)31)21(29)26-9-7-25(8-10-26)13-18-23-19(24-32-18)17-6-3-11-33-17/h2-6,11-12,14H,7-10,13H2,1H3,(H,22,28).
What are the key properties of 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?
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 has a molecular weight of 470.51 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 55500871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).