4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide

C24H28N6O5 — CID 55500762

IUPAC4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
SMILESCOc1ccc(-c2noc(CN3CCN(c4ccc(C(=O)NC(C)C)cc4[N+](=O)[O-])CC3)n2)cc1
InChIInChI=1S/C24H28N6O5/c1-16(2)25-24(31)18-6-9-20(21(14-18)30(32)33)29-12-10-28(11-13-29)15-22-26-23(27-35-22)17-4-7-19(34-3)8-5-17/h4-9,14,16H,10-13,15H2,1-3H3,(H,25,31)
InChIKeyMWYIAOUNVBPFBK-UHFFFAOYSA-N
MW480.53 g/mol
LogP3.11
Rot. Bonds8

About 4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide

4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide (PubChem CID 55500762) has the molecular formula C24H28N6O5 and a molecular weight of 480.53 g/mol. Its IUPAC name is 4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
PubChem CID55500762
Molecular FormulaC24H28N6O5
Molecular Weight480.53 g/mol
Exact Mass480.21
IUPAC Name4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
SMILESCOc1ccc(-c2noc(CN3CCN(c4ccc(C(=O)NC(C)C)cc4[N+](=O)[O-])CC3)n2)cc1
InChIInChI=1S/C24H28N6O5/c1-16(2)25-24(31)18-6-9-20(21(14-18)30(32)33)29-12-10-28(11-13-29)15-22-26-23(27-35-22)17-4-7-19(34-3)8-5-17/h4-9,14,16H,10-13,15H2,1-3H3,(H,25,31)
InChIKeyMWYIAOUNVBPFBK-UHFFFAOYSA-N
XLogP3.11
TPSA126.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
CID 55501508
4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 30019503
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 8836793
4-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133281421
4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 35919851
methyl 2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3,5-dinitrobenzoate
CID 47075128
4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 30041128
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
CID 7782035
N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 17493869
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510096
4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133272250

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide (CID 55500762) is 4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide is COc1ccc(-c2noc(CN3CCN(c4ccc(C(=O)NC(C)C)cc4[N+](=O)[O-])CC3)n2)cc1.
What is the InChIKey of 4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is MWYIAOUNVBPFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O5/c1-16(2)25-24(31)18-6-9-20(21(14-18)30(32)33)29-12-10-28(11-13-29)15-22-26-23(27-35-22)17-4-7-19(34-3)8-5-17/h4-9,14,16H,10-13,15H2,1-3H3,(H,25,31).
What are the key properties of 4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide?
4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 480.53 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 55500762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).