[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C24H26N4O6 — CID 3406439

IUPAC[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1OCc1c(C)noc1C
InChIInChI=1S/C24H26N4O6/c1-16-21(17(2)34-25-16)15-33-22-9-4-18(14-23(22)32-3)24(29)27-12-10-26(11-13-27)19-5-7-20(8-6-19)28(30)31/h4-9,14H,10-13,15H2,1-3H3
InChIKeyNETXNOQWXHTSOD-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.75
Rot. Bonds7

About [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 3406439) has the molecular formula C24H26N4O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID3406439
Molecular FormulaC24H26N4O6
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1OCc1c(C)noc1C
InChIInChI=1S/C24H26N4O6/c1-16-21(17(2)34-25-16)15-33-22-9-4-18(14-23(22)32-3)24(29)27-12-10-26(11-13-27)19-5-7-20(8-6-19)28(30)31/h4-9,14H,10-13,15H2,1-3H3
InChIKeyNETXNOQWXHTSOD-UHFFFAOYSA-N
XLogP3.75
TPSA111.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-((3-isopropylisoxazol-5-yl)methyl)-4-methoxy-3-((1-methylpiperidin-4-yl)oxy)benzamide
CID 70679283
N-((3-Isopropylisoxazol-5-yl)methyl)-3-((1-isopropylpiperidin-4-yl)oxy)-4-methoxybenzamide
CID 24817638
1-{4-[5-(4-Ethoxyphenyl)isoxazol-3-yl]butanoyl}-4-(4-methoxyphenyl)piperazine
CID 5309100
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-(2-morpholin-4-ylphenyl)benzamide
CID 2677655
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-(6-methoxy-3-pyridinyl)benzamide
CID 2092236
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 2097552
1-[4-[4-[4-[(3,5-Dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]piperazin-1-yl]phenyl]ethanone
CID 2524389
1-{[5-(3,4-Dimethoxyphenyl)isoxazol-3-yl]carbonyl}-1,2,3,4-tetrahydroquinoline
CID 3238310
1-Benzyl-4-{[5-(3,4-dimethoxyphenyl)isoxazol-3-yl]carbonyl}piperazine
CID 3245190
N-[2,5-diethoxy-4-(4-morpholinyl)phenyl]-4-[(3,5-dimethyl-4-isoxazolyl)methoxy]-3-methoxybenzamide
CID 4568767
5-(3,4-Dimethoxyphenyl)isoxazol-3-yl 4-(4-fluorophenyl)piperazinyl ketone
CID 15988768
5-(2,3-Dihydro-1,4-benzodioxin-6-YL)-N-(4-acetamidophenyl)-1,2-oxazole-3-carboxamide
CID 16015694

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 3406439) is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1OCc1c(C)noc1C.
What is the InChIKey of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is NETXNOQWXHTSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6/c1-16-21(17(2)34-25-16)15-33-22-9-4-18(14-23(22)32-3)24(29)27-12-10-26(11-13-27)19-5-7-20(8-6-19)28(30)31/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 466.49 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3406439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).