N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C18H17N5O5 — CID 51127697

IUPACN-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(NCc1noc(-c2ccco2)n1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N5O5/c24-17(19-11-16-20-18(28-21-16)15-4-3-9-27-15)12-5-6-13(14(10-12)23(25)26)22-7-1-2-8-22/h3-6,9-10H,1-2,7-8,11H2,(H,19,24)
InChIKeyPQBNCFUNJUWMQC-UHFFFAOYSA-N
MW383.36 g/mol
LogP2.77
Rot. Bonds6

About N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 51127697) has the molecular formula C18H17N5O5 and a molecular weight of 383.36 g/mol. Its IUPAC name is N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID51127697
Molecular FormulaC18H17N5O5
Molecular Weight383.36 g/mol
Exact Mass383.12
IUPAC NameN-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(NCc1noc(-c2ccco2)n1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N5O5/c24-17(19-11-16-20-18(28-21-16)15-4-3-9-27-15)12-5-6-13(14(10-12)23(25)26)22-7-1-2-8-22/h3-6,9-10H,1-2,7-8,11H2,(H,19,24)
InChIKeyPQBNCFUNJUWMQC-UHFFFAOYSA-N
XLogP2.77
TPSA127.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
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

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CID 15994983
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CID 50755586
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
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CID 15995929
N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119627218
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CID 4593862
N-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46401358
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 54858282
4-(4-acetylpiperazin-1-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
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3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
CID 27647096
N-[[4-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 27332271

Frequently Asked Questions

What is the IUPAC name of N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 51127697) is N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(NCc1noc(-c2ccco2)n1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is PQBNCFUNJUWMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5/c24-17(19-11-16-20-18(28-21-16)15-4-3-9-27-15)12-5-6-13(14(10-12)23(25)26)22-7-1-2-8-22/h3-6,9-10H,1-2,7-8,11H2,(H,19,24).
What are the key properties of N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 383.36 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 51127697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).