5-[1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole

C15H18ClN5O3 — CID 133281461

IUPAC5-[1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(C(C)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)n1
InChIInChI=1S/C15H18ClN5O3/c1-10(15-17-11(2)18-24-15)19-5-7-20(8-6-19)14-4-3-12(21(22)23)9-13(14)16/h3-4,9-10H,5-8H2,1-2H3
InChIKeyYBYMNMGQRXOZOW-UHFFFAOYSA-N
MW351.79 g/mol
LogP2.82
Rot. Bonds4

About 5-[1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole

5-[1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 133281461) has the molecular formula C15H18ClN5O3 and a molecular weight of 351.79 g/mol. Its IUPAC name is 5-[1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
PubChem CID133281461
Molecular FormulaC15H18ClN5O3
Molecular Weight351.79 g/mol
Exact Mass351.11
IUPAC Name5-[1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(C(C)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)n1
InChIInChI=1S/C15H18ClN5O3/c1-10(15-17-11(2)18-24-15)19-5-7-20(8-6-19)14-4-3-12(21(22)23)9-13(14)16/h3-4,9-10H,5-8H2,1-2H3
InChIKeyYBYMNMGQRXOZOW-UHFFFAOYSA-N
XLogP2.82
TPSA88.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole (CID 133281461) is 5-[1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole is Cc1noc(C(C)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)n1.
What is the InChIKey of 5-[1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is YBYMNMGQRXOZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O3/c1-10(15-17-11(2)18-24-15)19-5-7-20(8-6-19)14-4-3-12(21(22)23)9-13(14)16/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 5-[1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole?
5-[1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 351.79 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 133281461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).