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

C16H18N4O4S — CID 92641078

IUPAC1-[(3R)-3-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESC[C@@H]1CCCN(C(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C1
InChIInChI=1S/C16H18N4O4S/c1-11-3-2-8-19(9-11)14(21)10-25-16-18-17-15(24-16)12-4-6-13(7-5-12)20(22)23/h4-7,11H,2-3,8-10H2,1H3/t11-/m1/s1
InChIKeyGCUKHTDZLPLLRI-LLVKDONJSA-N
MW362.41 g/mol
LogP3.00
Rot. Bonds5

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

1-[(3R)-3-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 92641078) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 1-[(3R)-3-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID92641078
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name1-[(3R)-3-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESC[C@@H]1CCCN(C(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C1
InChIInChI=1S/C16H18N4O4S/c1-11-3-2-8-19(9-11)14(21)10-25-16-18-17-15(24-16)12-4-6-13(7-5-12)20(22)23/h4-7,11H,2-3,8-10H2,1H3/t11-/m1/s1
InChIKeyGCUKHTDZLPLLRI-LLVKDONJSA-N
XLogP3.00
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 ≤ 53.00
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-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 7342218
1-[(2S)-2-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 92869539
4-methyl-N-[4-[5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide
CID 3177844
1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 112762855
1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
CID 1084434
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 654962
1-(azocan-1-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 9345290
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 5042030
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 866841
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 7801816
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 860263
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 859932

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[(3R)-3-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 92641078) is 1-[(3R)-3-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[(3R)-3-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[(3R)-3-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is C[C@@H]1CCCN(C(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C1.
What is the InChIKey of 1-[(3R)-3-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is GCUKHTDZLPLLRI-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-11-3-2-8-19(9-11)14(21)10-25-16-18-17-15(24-16)12-4-6-13(7-5-12)20(22)23/h4-7,11H,2-3,8-10H2,1H3/t11-/m1/s1.
What are the key properties of 1-[(3R)-3-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-[(3R)-3-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 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 92641078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).