N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-nitrofuran-2-carboxamide

C19H18N4O6 — CID 53209577

IUPACN-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-nitrofuran-2-carboxamide
SMILESCN1CCN(C(=O)c2oc3ccccc3c2NC(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C19H18N4O6/c1-21-8-10-22(11-9-21)19(25)17-16(12-4-2-3-5-13(12)29-17)20-18(24)14-6-7-15(28-14)23(26)27/h2-7H,8-11H2,1H3,(H,20,24)
InChIKeyXWSFMGIYOLBZGP-UHFFFAOYSA-N
MW398.38 g/mol
LogP2.57
Rot. Bonds4

About N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-nitrofuran-2-carboxamide

N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-nitrofuran-2-carboxamide (PubChem CID 53209577) has the molecular formula C19H18N4O6 and a molecular weight of 398.38 g/mol. Its IUPAC name is N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-nitrofuran-2-carboxamide
PubChem CID53209577
Molecular FormulaC19H18N4O6
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC NameN-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-nitrofuran-2-carboxamide
SMILESCN1CCN(C(=O)c2oc3ccccc3c2NC(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C19H18N4O6/c1-21-8-10-22(11-9-21)19(25)17-16(12-4-2-3-5-13(12)29-17)20-18(24)14-6-7-15(28-14)23(26)27/h2-7H,8-11H2,1H3,(H,20,24)
InChIKeyXWSFMGIYOLBZGP-UHFFFAOYSA-N
XLogP2.57
TPSA122.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(4-fluorophenyl)-N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]acetamide
CID 20925810
4-methoxy-N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide
CID 20926026
3-methoxy-N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide
CID 20926069
N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-1,3-benzodioxole-5-carboxamide
CID 20925850
N-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]-3-nitrobenzamide
CID 46271164
N-[2-(morpholine-4-carbonyl)-1-benzofuran-3-yl]pyridine-4-carboxamide
CID 17419143
4-fluoro-N-[2-(morpholine-4-carbonyl)-1-benzofuran-3-yl]benzamide
CID 7614430
N-[2-(morpholine-4-carbonyl)-1-benzofuran-3-yl]furan-3-carboxamide
CID 18102271
N-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]-2-methylbenzamide
CID 20925872
2,6-difluoro-N-[2-(4-propylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide
CID 20925978
ethane;5-nitro-N-phenylfuran-2-carboxamide
CID 145187045
2-fluoro-N-[2-(pyrrolidine-1-carbonyl)-1-benzofuran-3-yl]benzamide
CID 20926229

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-nitrofuran-2-carboxamide (CID 53209577) is N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-nitrofuran-2-carboxamide is CN1CCN(C(=O)c2oc3ccccc3c2NC(=O)c2ccc([N+](=O)[O-])o2)CC1.
What is the InChIKey of N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-nitrofuran-2-carboxamide?
The InChIKey is XWSFMGIYOLBZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6/c1-21-8-10-22(11-9-21)19(25)17-16(12-4-2-3-5-13(12)29-17)20-18(24)14-6-7-15(28-14)23(26)27/h2-7H,8-11H2,1H3,(H,20,24).
What are the key properties of N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-nitrofuran-2-carboxamide?
N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-nitrofuran-2-carboxamide has a molecular weight of 398.38 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 53209577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).