N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide

C18H19ClN4O5 — CID 3161521

IUPACN-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1
InChIInChI=1S/C18H19ClN4O5/c1-2-16(24)22-9-7-21(8-10-22)14-4-3-12(11-13(14)19)20-18(25)15-5-6-17(28-15)23(26)27/h3-6,11H,2,7-10H2,1H3,(H,20,25)
InChIKeySNPPCSIYVHPCCW-UHFFFAOYSA-N
MW406.83 g/mol
LogP3.15
Rot. Bonds5

About N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide

N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide (PubChem CID 3161521) has the molecular formula C18H19ClN4O5 and a molecular weight of 406.83 g/mol. Its IUPAC name is N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
PubChem CID3161521
Molecular FormulaC18H19ClN4O5
Molecular Weight406.83 g/mol
Exact Mass406.10
IUPAC NameN-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1
InChIInChI=1S/C18H19ClN4O5/c1-2-16(24)22-9-7-21(8-10-22)14-4-3-12(11-13(14)19)20-18(25)15-5-6-17(28-15)23(26)27/h3-6,11H,2,7-10H2,1H3,(H,20,25)
InChIKeySNPPCSIYVHPCCW-UHFFFAOYSA-N
XLogP3.15
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromofuran-2-carboxamide
CID 17027307
5-bromo-N-[3-chloro-2-(4-ethyl-1-piperazinyl)phenyl]-2-furamide
CID 979869
N-(2-morpholinophenyl)-5-nitrofuran-2-carboxamide
CID 2996093
N-(4-morpholin-4-ylphenyl)-5-nitrofuran-2-carboxamide
CID 774021
N-[2-(4-methylpiperidin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 953649
N-(4-chlorophenyl)-5-nitrofuran-2-carboxamide
CID 844044
5-bromo-N-[3-chloro-2-(4-methyl-1-piperazinyl)phenyl]-2-furamide
CID 42537838
Piperazine amide, 4c
CID 44236944
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 1048482
N-{3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl}-5-nitrofuran-2-carboxamide
CID 1088361
N-[4-(4-benzoyl-1-piperazinyl)phenyl]-5-nitro-2-furamide
CID 2980954
N-[3-chloro-4-(pyrrolidin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 3154698

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide (CID 3161521) is N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide is CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is SNPPCSIYVHPCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O5/c1-2-16(24)22-9-7-21(8-10-22)14-4-3-12(11-13(14)19)20-18(25)15-5-6-17(28-15)23(26)27/h3-6,11H,2,7-10H2,1H3,(H,20,25).
What are the key properties of N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 406.83 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 3161521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).