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

C19H26N6O4 — CID 133281421

IUPAC4-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
SMILESCc1noc(C(C)N2CCN(c3ccc(C(=O)NC(C)C)cc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C19H26N6O4/c1-12(2)20-18(26)15-5-6-16(17(11-15)25(27)28)24-9-7-23(8-10-24)13(3)19-21-14(4)22-29-19/h5-6,11-13H,7-10H2,1-4H3,(H,20,26)
InChIKeyPMIJCMDSOLMVFO-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.31
Rot. Bonds6

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

4-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide (PubChem CID 133281421) has the molecular formula C19H26N6O4 and a molecular weight of 402.46 g/mol. Its IUPAC name is 4-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
PubChem CID133281421
Molecular FormulaC19H26N6O4
Molecular Weight402.46 g/mol
Exact Mass402.20
IUPAC Name4-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
SMILESCc1noc(C(C)N2CCN(c3ccc(C(=O)NC(C)C)cc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C19H26N6O4/c1-12(2)20-18(26)15-5-6-16(17(11-15)25(27)28)24-9-7-23(8-10-24)13(3)19-21-14(4)22-29-19/h5-6,11-13H,7-10H2,1-4H3,(H,20,26)
InChIKeyPMIJCMDSOLMVFO-UHFFFAOYSA-N
XLogP2.31
TPSA117.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.31
H-Bond Donors ≤ 51
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-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
[4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 42951993
5-[1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 133281461
4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133272250
(3-nitro-4-pyrrolidin-1-ylphenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 43065039
3-methyl-5-[1-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 133281464
4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133359607
4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 30019503
4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 55500762
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-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133354982

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 4-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide (CID 133281421) is 4-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide is Cc1noc(C(C)N2CCN(c3ccc(C(=O)NC(C)C)cc3[N+](=O)[O-])CC2)n1.
What is the InChIKey of 4-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is PMIJCMDSOLMVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O4/c1-12(2)20-18(26)15-5-6-16(17(11-15)25(27)28)24-9-7-23(8-10-24)13(3)19-21-14(4)22-29-19/h5-6,11-13H,7-10H2,1-4H3,(H,20,26).
What are the key properties of 4-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide?
4-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 402.46 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 133281421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).