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

C21H22ClN5O3 — CID 25342878

IUPAC5-[(1S)-1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc([C@H](C)N3CCN(c4ccc([N+](=O)[O-])cc4Cl)CC3)n2)cc1
InChIInChI=1S/C21H22ClN5O3/c1-14-3-5-16(6-4-14)20-23-21(30-24-20)15(2)25-9-11-26(12-10-25)19-8-7-17(27(28)29)13-18(19)22/h3-8,13,15H,9-12H2,1-2H3/t15-/m0/s1
InChIKeyAGTCFBROPYPZJP-HNNXBMFYSA-N
MW427.89 g/mol
LogP4.49
Rot. Bonds5

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

5-[(1S)-1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 25342878) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is 5-[(1S)-1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1S)-1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID25342878
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name5-[(1S)-1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc([C@H](C)N3CCN(c4ccc([N+](=O)[O-])cc4Cl)CC3)n2)cc1
InChIInChI=1S/C21H22ClN5O3/c1-14-3-5-16(6-4-14)20-23-21(30-24-20)15(2)25-9-11-26(12-10-25)19-8-7-17(27(28)29)13-18(19)22/h3-8,13,15H,9-12H2,1-2H3/t15-/m0/s1
InChIKeyAGTCFBROPYPZJP-HNNXBMFYSA-N
XLogP4.49
TPSA88.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.49
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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Related Compounds

5-[1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 133281461
[4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 42951993
[2-(dimethylamino)-5-nitrophenyl]-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone
CID 46439359
5-[1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole
CID 56575096
5-[1-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 133389685
1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone
CID 43073729
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 43063165
(2,4-dichlorophenyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone
CID 43063170
(3-nitro-4-pyrrolidin-1-ylphenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 43065039
2-amino-1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone
CID 119855482
(3-chloro-4,5-dimethoxyphenyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone
CID 43073655

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(1S)-1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 25342878) is 5-[(1S)-1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1S)-1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1S)-1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc([C@H](C)N3CCN(c4ccc([N+](=O)[O-])cc4Cl)CC3)n2)cc1.
What is the InChIKey of 5-[(1S)-1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is AGTCFBROPYPZJP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-14-3-5-16(6-4-14)20-23-21(30-24-20)15(2)25-9-11-26(12-10-25)19-8-7-17(27(28)29)13-18(19)22/h3-8,13,15H,9-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 5-[(1S)-1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-[(1S)-1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 427.89 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 25342878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).