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

C16H19N5O4S — CID 46489625

IUPAC2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCc1nc(CSCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)no1
InChIInChI=1S/C16H19N5O4S/c1-12-17-15(18-25-12)10-26-11-16(22)20-8-6-19(7-9-20)13-4-2-3-5-14(13)21(23)24/h2-5H,6-11H2,1H3
InChIKeyQQMDYRTZTSZDLQ-UHFFFAOYSA-N
MW377.43 g/mol
LogP1.87
Rot. Bonds6

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

2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 46489625) has the molecular formula C16H19N5O4S and a molecular weight of 377.43 g/mol. Its IUPAC name is 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID46489625
Molecular FormulaC16H19N5O4S
Molecular Weight377.43 g/mol
Exact Mass377.12
IUPAC Name2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCc1nc(CSCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)no1
InChIInChI=1S/C16H19N5O4S/c1-12-17-15(18-25-12)10-26-11-16(22)20-8-6-19(7-9-20)13-4-2-3-5-14(13)21(23)24/h2-5H,6-11H2,1H3
InChIKeyQQMDYRTZTSZDLQ-UHFFFAOYSA-N
XLogP1.87
TPSA105.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 51.87
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

7-[[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46643714
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1-[4-(2-phenylethyl)piperidin-1-yl]ethanone
CID 55791592
2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27007991
(3-methyl-1,2-oxazol-5-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825860
2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 55839140
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24569296
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 26660176
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24567663
1-[4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
CID 56805703
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24566204
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 42326502
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 31405608

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (CID 46489625) is 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is Cc1nc(CSCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)no1.
What is the InChIKey of 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is QQMDYRTZTSZDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4S/c1-12-17-15(18-25-12)10-26-11-16(22)20-8-6-19(7-9-20)13-4-2-3-5-14(13)21(23)24/h2-5H,6-11H2,1H3.
What are the key properties of 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 377.43 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46489625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).