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

C20H25N5O4S — CID 30702418

IUPAC2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nnc(C2CCCCC2)o1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H25N5O4S/c26-18(14-30-20-22-21-19(29-20)15-4-2-1-3-5-15)24-12-10-23(11-13-24)16-6-8-17(9-7-16)25(27)28/h6-9,15H,1-5,10-14H2
InChIKeyUFOJZVXEJDQXEI-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.47
Rot. Bonds6

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

2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 30702418) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID30702418
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nnc(C2CCCCC2)o1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H25N5O4S/c26-18(14-30-20-22-21-19(29-20)15-4-2-1-3-5-15)24-12-10-23(11-13-24)16-6-8-17(9-7-16)25(27)28/h6-9,15H,1-5,10-14H2
InChIKeyUFOJZVXEJDQXEI-UHFFFAOYSA-N
XLogP3.47
TPSA105.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.47
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

2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 55368629
2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 7342218
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 9081888
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306
2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8510841
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone
CID 9161002
1-[(3R)-3-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 92641078
2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide
CID 7404958
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 9033152
2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid
CID 68508509
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]sulfanylpropan-1-one
CID 4166020
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 2452057

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (CID 30702418) is 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is O=C(CSc1nnc(C2CCCCC2)o1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is UFOJZVXEJDQXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c26-18(14-30-20-22-21-19(29-20)15-4-2-1-3-5-15)24-12-10-23(11-13-24)16-6-8-17(9-7-16)25(27)28/h6-9,15H,1-5,10-14H2.
What are the key properties of 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 431.52 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 30702418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).