4-acetyl-5-methyl-2-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]furan-3-carboxamide

C20H23N5O6 — CID 108740637

IUPAC4-acetyl-5-methyl-2-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]furan-3-carboxamide
SMILESCC(=O)c1c(C)oc(NC(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)c1C(N)=O
InChIInChI=1S/C20H23N5O6/c1-11(26)16-12(2)31-20(17(16)18(21)27)22-19(28)13-4-5-14(15(10-13)25(29)30)24-8-6-23(3)7-9-24/h4-5,10H,6-9H2,1-3H3,(H2,21,27)(H,22,28)
InChIKeyPPJNJJCNYXIDBN-UHFFFAOYSA-N
MW429.43 g/mol
LogP1.80
Rot. Bonds6

About 4-acetyl-5-methyl-2-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]furan-3-carboxamide

4-acetyl-5-methyl-2-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]furan-3-carboxamide (PubChem CID 108740637) has the molecular formula C20H23N5O6 and a molecular weight of 429.43 g/mol. Its IUPAC name is 4-acetyl-5-methyl-2-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]furan-3-carboxamide.

Molecular Properties

Compound Name4-acetyl-5-methyl-2-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]furan-3-carboxamide
PubChem CID108740637
Molecular FormulaC20H23N5O6
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Name4-acetyl-5-methyl-2-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]furan-3-carboxamide
SMILESCC(=O)c1c(C)oc(NC(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)c1C(N)=O
InChIInChI=1S/C20H23N5O6/c1-11(26)16-12(2)31-20(17(16)18(21)27)22-19(28)13-4-5-14(15(10-13)25(29)30)24-8-6-23(3)7-9-24/h4-5,10H,6-9H2,1-3H3,(H2,21,27)(H,22,28)
InChIKeyPPJNJJCNYXIDBN-UHFFFAOYSA-N
XLogP1.80
TPSA152.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 108740298
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
N'-hydroxy-4-(4-methylpiperazin-1-yl)-3-nitrobenzenecarboximidamide
CID 76935346
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 110839499
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
N-[2-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 26905770
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
4-(4-methylpiperazin-1-yl)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 108739279
4-(azepan-1-yl)-N-(2-carbamoylphenyl)-3-nitrobenzamide
CID 27687727
ethyl 5-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-1-phenylpyrazole-4-carboxylate
CID 108738641
4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide
CID 55375511

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-methyl-2-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]furan-3-carboxamide?
The IUPAC name of 4-acetyl-5-methyl-2-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]furan-3-carboxamide (CID 108740637) is 4-acetyl-5-methyl-2-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]furan-3-carboxamide.
What is the SMILES notation for 4-acetyl-5-methyl-2-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]furan-3-carboxamide?
The canonical SMILES for 4-acetyl-5-methyl-2-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]furan-3-carboxamide is CC(=O)c1c(C)oc(NC(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)c1C(N)=O.
What is the InChIKey of 4-acetyl-5-methyl-2-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]furan-3-carboxamide?
The InChIKey is PPJNJJCNYXIDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O6/c1-11(26)16-12(2)31-20(17(16)18(21)27)22-19(28)13-4-5-14(15(10-13)25(29)30)24-8-6-23(3)7-9-24/h4-5,10H,6-9H2,1-3H3,(H2,21,27)(H,22,28).
What are the key properties of 4-acetyl-5-methyl-2-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]furan-3-carboxamide?
4-acetyl-5-methyl-2-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]furan-3-carboxamide has a molecular weight of 429.43 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-methyl-2-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]furan-3-carboxamide is sourced from PubChem (CID 108740637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).