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

C16H18N4O4S — CID 92869539

IUPAC1-[(2S)-2-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESC[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C16H18N4O4S/c1-11-4-2-3-9-19(11)14(21)10-25-16-18-17-15(24-16)12-5-7-13(8-6-12)20(22)23/h5-8,11H,2-4,9-10H2,1H3/t11-/m0/s1
InChIKeyZIRRMYOOFPZYTG-NSHDSACASA-N
MW362.41 g/mol
LogP3.14
Rot. Bonds5

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

1-[(2S)-2-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 92869539) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 1-[(2S)-2-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID92869539
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name1-[(2S)-2-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESC[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C16H18N4O4S/c1-11-4-2-3-9-19(11)14(21)10-25-16-18-17-15(24-16)12-5-7-13(8-6-12)20(22)23/h5-8,11H,2-4,9-10H2,1H3/t11-/m0/s1
InChIKeyZIRRMYOOFPZYTG-NSHDSACASA-N
XLogP3.14
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1071905
1-[(3R)-3-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 92641078
2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3554440
2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 7342218
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2089178
1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
CID 1084434
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 861665
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 2126916
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 862303
1-[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide
CID 78706857
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1172936
1-[2-(4-methoxyphenyl)azepan-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 42890766

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[(2S)-2-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 92869539) is 1-[(2S)-2-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[(2S)-2-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[(2S)-2-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is C[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 1-[(2S)-2-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is ZIRRMYOOFPZYTG-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-11-4-2-3-9-19(11)14(21)10-25-16-18-17-15(24-16)12-5-7-13(8-6-12)20(22)23/h5-8,11H,2-4,9-10H2,1H3/t11-/m0/s1.
What are the key properties of 1-[(2S)-2-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-[(2S)-2-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 362.41 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 92869539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).