2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

C20H18ClN5O4S — CID 55368629

IUPAC2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nnc(-c2cccc(Cl)c2)o1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H18ClN5O4S/c21-15-3-1-2-14(12-15)19-22-23-20(30-19)31-13-18(27)25-10-8-24(9-11-25)16-4-6-17(7-5-16)26(28)29/h1-7,12H,8-11,13H2
InChIKeyXGEFQRZCPUWEIJ-UHFFFAOYSA-N
MW459.92 g/mol
LogP3.74
Rot. Bonds6

About 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 55368629) has the molecular formula C20H18ClN5O4S and a molecular weight of 459.92 g/mol. Its IUPAC name is 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID55368629
Molecular FormulaC20H18ClN5O4S
Molecular Weight459.92 g/mol
Exact Mass459.08
IUPAC Name2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nnc(-c2cccc(Cl)c2)o1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H18ClN5O4S/c21-15-3-1-2-14(12-15)19-22-23-20(30-19)31-13-18(27)25-10-8-24(9-11-25)16-4-6-17(7-5-16)26(28)29/h1-7,12H,8-11,13H2
InChIKeyXGEFQRZCPUWEIJ-UHFFFAOYSA-N
XLogP3.74
TPSA105.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.92
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-(azocan-1-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 9345290
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 60614124
ethyl 4-[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 2155793
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 26660427
2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 7342218
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4538146
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanylethanone
CID 1305905
2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 30702418
N'-[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 18287612
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 861507
N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3909535

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (CID 55368629) is 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is O=C(CSc1nnc(-c2cccc(Cl)c2)o1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is XGEFQRZCPUWEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O4S/c21-15-3-1-2-14(12-15)19-22-23-20(30-19)31-13-18(27)25-10-8-24(9-11-25)16-4-6-17(7-5-16)26(28)29/h1-7,12H,8-11,13H2.
What are the key properties of 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 459.92 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55368629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).