[2-(dimethylamino)-5-nitrophenyl]-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone

C24H28N6O4 — CID 46439359

IUPAC[2-(dimethylamino)-5-nitrophenyl]-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone
SMILESCc1ccc(-c2noc(C(C)N3CCN(C(=O)c4cc([N+](=O)[O-])ccc4N(C)C)CC3)n2)cc1
InChIInChI=1S/C24H28N6O4/c1-16-5-7-18(8-6-16)22-25-23(34-26-22)17(2)28-11-13-29(14-12-28)24(31)20-15-19(30(32)33)9-10-21(20)27(3)4/h5-10,15,17H,11-14H2,1-4H3
InChIKeyMRTWKIYNDGRHDP-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.54
Rot. Bonds6

About [2-(dimethylamino)-5-nitrophenyl]-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone

[2-(dimethylamino)-5-nitrophenyl]-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone (PubChem CID 46439359) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is [2-(dimethylamino)-5-nitrophenyl]-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(dimethylamino)-5-nitrophenyl]-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone
PubChem CID46439359
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Name[2-(dimethylamino)-5-nitrophenyl]-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone
SMILESCc1ccc(-c2noc(C(C)N3CCN(C(=O)c4cc([N+](=O)[O-])ccc4N(C)C)CC3)n2)cc1
InChIInChI=1S/C24H28N6O4/c1-16-5-7-18(8-6-16)22-25-23(34-26-22)17(2)28-11-13-29(14-12-28)24(31)20-15-19(30(32)33)9-10-21(20)27(3)4/h5-10,15,17H,11-14H2,1-4H3
InChIKeyMRTWKIYNDGRHDP-UHFFFAOYSA-N
XLogP3.54
TPSA108.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.54
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

[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 43063165
5-[(1S)-1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 25342878
1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone
CID 43073729
(2,4-dichlorophenyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone
CID 43063170
(2-aminophenyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119946676
(3,5-dimethoxy-4-methylphenyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone
CID 43073653
[4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carbonyl]phenyl]urea
CID 43073692
2-amino-1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone
CID 119855482
1-methyl-4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carbonyl]quinolin-2-one
CID 55829532
methyl 3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carbonyl]benzoate
CID 55830701
[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone
CID 55634395
N-[2-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 55636741

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-5-nitrophenyl]-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone?
The IUPAC name of [2-(dimethylamino)-5-nitrophenyl]-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone (CID 46439359) is [2-(dimethylamino)-5-nitrophenyl]-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(dimethylamino)-5-nitrophenyl]-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(dimethylamino)-5-nitrophenyl]-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone is Cc1ccc(-c2noc(C(C)N3CCN(C(=O)c4cc([N+](=O)[O-])ccc4N(C)C)CC3)n2)cc1.
What is the InChIKey of [2-(dimethylamino)-5-nitrophenyl]-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone?
The InChIKey is MRTWKIYNDGRHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4/c1-16-5-7-18(8-6-16)22-25-23(34-26-22)17(2)28-11-13-29(14-12-28)24(31)20-15-19(30(32)33)9-10-21(20)27(3)4/h5-10,15,17H,11-14H2,1-4H3.
What are the key properties of [2-(dimethylamino)-5-nitrophenyl]-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone?
[2-(dimethylamino)-5-nitrophenyl]-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone has a molecular weight of 464.53 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-5-nitrophenyl]-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 46439359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).