3-(4-methylpiperazin-1-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole

C27H27N5O5 — CID 46203245

IUPAC3-(4-methylpiperazin-1-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole
SMILESCN1CCN(c2noc(-c3cc(OCc4ccccc4)c(OCc4ccccc4)c([N+](=O)[O-])c3)n2)CC1
InChIInChI=1S/C27H27N5O5/c1-30-12-14-31(15-13-30)27-28-26(37-29-27)22-16-23(32(33)34)25(36-19-21-10-6-3-7-11-21)24(17-22)35-18-20-8-4-2-5-9-20/h2-11,16-17H,12-15,18-19H2,1H3
InChIKeyFVUWZHOWJCOCCR-UHFFFAOYSA-N
MW501.54 g/mol
LogP4.55
Rot. Bonds9

About 3-(4-methylpiperazin-1-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole

3-(4-methylpiperazin-1-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 46203245) has the molecular formula C27H27N5O5 and a molecular weight of 501.54 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID46203245
Molecular FormulaC27H27N5O5
Molecular Weight501.54 g/mol
Exact Mass501.20
IUPAC Name3-(4-methylpiperazin-1-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole
SMILESCN1CCN(c2noc(-c3cc(OCc4ccccc4)c(OCc4ccccc4)c([N+](=O)[O-])c3)n2)CC1
InChIInChI=1S/C27H27N5O5/c1-30-12-14-31(15-13-30)27-28-26(37-29-27)22-16-23(32(33)34)25(36-19-21-10-6-3-7-11-21)24(17-22)35-18-20-8-4-2-5-9-20/h2-11,16-17H,12-15,18-19H2,1H3
InChIKeyFVUWZHOWJCOCCR-UHFFFAOYSA-N
XLogP4.55
TPSA107.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.55
H-Bond Donors ≤ 50
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'}

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Related Compounds

3-(2-chloro-1-oxidopyridin-1-ium-3-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole
CID 46201934
3-(3-nitro-4-phenylmethoxyphenyl)-1,2-oxazol-5-amine
CID 3806355
5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propyl-1,2,4-oxadiazole
CID 46265033
1-ethyl-2-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)imidazole
CID 110535624
1-methyl-4-[2-[(3-nitrophenyl)methoxy]phenyl]piperazine
CID 67725452
5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 46265115
5-(3,4-dimethoxy-5-nitrophenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 142496914
1-methyl-4-(2-phenylmethoxyphenyl)piperazine
CID 58996693
1-methyl-5-[2-nitro-4,5-bis(phenylmethoxy)phenyl]pyrazole
CID 162504727
1-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 91246630
2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398595
5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-3-propyl-1,2,4-oxadiazole
CID 46265048

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole (CID 46203245) is 3-(4-methylpiperazin-1-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole is CN1CCN(c2noc(-c3cc(OCc4ccccc4)c(OCc4ccccc4)c([N+](=O)[O-])c3)n2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is FVUWZHOWJCOCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5/c1-30-12-14-31(15-13-30)27-28-26(37-29-27)22-16-23(32(33)34)25(36-19-21-10-6-3-7-11-21)24(17-22)35-18-20-8-4-2-5-9-20/h2-11,16-17H,12-15,18-19H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole?
3-(4-methylpiperazin-1-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 501.54 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46203245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).