(3-nitro-4-pyrrolidin-1-ylphenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone

C25H28N6O4 — CID 43065039

IUPAC(3-nitro-4-pyrrolidin-1-ylphenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
SMILESCC(c1nc(-c2ccccc2)no1)N1CCN(C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C25H28N6O4/c1-18(24-26-23(27-35-24)19-7-3-2-4-8-19)28-13-15-30(16-14-28)25(32)20-9-10-21(22(17-20)31(33)34)29-11-5-6-12-29/h2-4,7-10,17-18H,5-6,11-16H2,1H3
InChIKeyQDNQCXIGNAUSDG-UHFFFAOYSA-N
MW476.54 g/mol
LogP3.76
Rot. Bonds6

About (3-nitro-4-pyrrolidin-1-ylphenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone

(3-nitro-4-pyrrolidin-1-ylphenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone (PubChem CID 43065039) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is (3-nitro-4-pyrrolidin-1-ylphenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-nitro-4-pyrrolidin-1-ylphenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
PubChem CID43065039
Molecular FormulaC25H28N6O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Name(3-nitro-4-pyrrolidin-1-ylphenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
SMILESCC(c1nc(-c2ccccc2)no1)N1CCN(C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C25H28N6O4/c1-18(24-26-23(27-35-24)19-7-3-2-4-8-19)28-13-15-30(16-14-28)25(32)20-9-10-21(22(17-20)31(33)34)29-11-5-6-12-29/h2-4,7-10,17-18H,5-6,11-16H2,1H3
InChIKeyQDNQCXIGNAUSDG-UHFFFAOYSA-N
XLogP3.76
TPSA108.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.76
H-Bond Donors ≤ 50
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

[4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 42951993
1-[3-nitro-4-[4-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenyl]ethanone
CID 52908466
[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 43063165
4-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 43065062
4-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133281421
(5-bromo-3-pyridinyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 43065034
(3-hydroxynaphthalen-2-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 46403274
[4-(difluoromethoxy)-3-methoxyphenyl]-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 46403384
[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 47012450
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
CID 7782035
(2,3-dichlorophenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 46482802
[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-quinolin-2-ylmethanone
CID 46403273

Frequently Asked Questions

What is the IUPAC name of (3-nitro-4-pyrrolidin-1-ylphenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone?
The IUPAC name of (3-nitro-4-pyrrolidin-1-ylphenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone (CID 43065039) is (3-nitro-4-pyrrolidin-1-ylphenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-nitro-4-pyrrolidin-1-ylphenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-nitro-4-pyrrolidin-1-ylphenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone is CC(c1nc(-c2ccccc2)no1)N1CCN(C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of (3-nitro-4-pyrrolidin-1-ylphenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone?
The InChIKey is QDNQCXIGNAUSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-18(24-26-23(27-35-24)19-7-3-2-4-8-19)28-13-15-30(16-14-28)25(32)20-9-10-21(22(17-20)31(33)34)29-11-5-6-12-29/h2-4,7-10,17-18H,5-6,11-16H2,1H3.
What are the key properties of (3-nitro-4-pyrrolidin-1-ylphenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone?
(3-nitro-4-pyrrolidin-1-ylphenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone has a molecular weight of 476.54 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitro-4-pyrrolidin-1-ylphenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 43065039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).