5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propan-2-yl-1,2,4-oxadiazole

C16H21N5O3 — CID 46265115

IUPAC5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(-c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H21N5O3/c1-11(2)15-17-16(24-18-15)12-4-5-13(14(10-12)21(22)23)20-8-6-19(3)7-9-20/h4-5,10-11H,6-9H2,1-3H3
InChIKeyUDQNGHPTZCDLBK-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.52
Rot. Bonds4

About 5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propan-2-yl-1,2,4-oxadiazole

5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 46265115) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID46265115
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(-c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H21N5O3/c1-11(2)15-17-16(24-18-15)12-4-5-13(14(10-12)21(22)23)20-8-6-19(3)7-9-20/h4-5,10-11H,6-9H2,1-3H3
InChIKeyUDQNGHPTZCDLBK-UHFFFAOYSA-N
XLogP2.52
TPSA88.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propyl-1,2,4-oxadiazole
CID 46265033
3-(4-methylphenyl)-5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-1,2,4-oxadiazole
CID 46264899
5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-3-propyl-1,2,4-oxadiazole
CID 46265048
2-[5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 136611537
5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 46265071
5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 33439623
5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 46264978
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
CID 25255972
4-methyl-3-nitro-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide
CID 51133747
1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
CID 28964294
5-[4-[(3S)-3-methylpiperidin-1-yl]-3-nitrophenyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 92703273

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propan-2-yl-1,2,4-oxadiazole (CID 46265115) is 5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(-c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is UDQNGHPTZCDLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-11(2)15-17-16(24-18-15)12-4-5-13(14(10-12)21(22)23)20-8-6-19(3)7-9-20/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 331.38 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 46265115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).