[4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone

C28H27N5O4 — CID 42951993

IUPAC[4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
SMILESCc1ccc(-c2noc(C(C)N3CCN(c4ccc(C(=O)c5ccccc5)cc4[N+](=O)[O-])CC3)n2)cc1
InChIInChI=1S/C28H27N5O4/c1-19-8-10-22(11-9-19)27-29-28(37-30-27)20(2)31-14-16-32(17-15-31)24-13-12-23(18-25(24)33(35)36)26(34)21-6-4-3-5-7-21/h3-13,18,20H,14-17H2,1-2H3
InChIKeyQINGFPFCAGDSGR-UHFFFAOYSA-N
MW497.56 g/mol
LogP5.07
Rot. Bonds7

About [4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone

[4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone (PubChem CID 42951993) has the molecular formula C28H27N5O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is [4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
PubChem CID42951993
Molecular FormulaC28H27N5O4
Molecular Weight497.56 g/mol
Exact Mass497.21
IUPAC Name[4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
SMILESCc1ccc(-c2noc(C(C)N3CCN(c4ccc(C(=O)c5ccccc5)cc4[N+](=O)[O-])CC3)n2)cc1
InChIInChI=1S/C28H27N5O4/c1-19-8-10-22(11-9-19)27-29-28(37-30-27)20(2)31-14-16-32(17-15-31)24-13-12-23(18-25(24)33(35)36)26(34)21-6-4-3-5-7-21/h3-13,18,20H,14-17H2,1-2H3
InChIKeyQINGFPFCAGDSGR-UHFFFAOYSA-N
XLogP5.07
TPSA105.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 55.07
H-Bond Donors ≤ 50
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

(3-nitro-4-pyrrolidin-1-ylphenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 43065039
5-[(1S)-1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 25342878
5-[1-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 133389685
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-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 43063165
[4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 60505996
4-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133281421
3-(4-methylphenyl)-5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-1,2,4-oxadiazole
CID 46264899
1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 55636664
[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone
CID 7123985
1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone
CID 43073729
(4-methylphenyl)-[1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]methanone
CID 87034801

Frequently Asked Questions

What is the IUPAC name of [4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone (CID 42951993) is [4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone is Cc1ccc(-c2noc(C(C)N3CCN(c4ccc(C(=O)c5ccccc5)cc4[N+](=O)[O-])CC3)n2)cc1.
What is the InChIKey of [4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone?
The InChIKey is QINGFPFCAGDSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4/c1-19-8-10-22(11-9-19)27-29-28(37-30-27)20(2)31-14-16-32(17-15-31)24-13-12-23(18-25(24)33(35)36)26(34)21-6-4-3-5-7-21/h3-13,18,20H,14-17H2,1-2H3.
What are the key properties of [4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone?
[4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone has a molecular weight of 497.56 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 42951993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).