methyl 1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate

C17H19N3O4S — CID 9364448

IUPACmethyl 1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2nnc(-c3ccccc3)o2)CC1
InChIInChI=1S/C17H19N3O4S/c1-23-16(22)13-7-9-20(10-8-13)14(21)11-25-17-19-18-15(24-17)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
InChIKeyCADJJIJMRRACSM-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.24
Rot. Bonds5

About methyl 1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate

methyl 1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 9364448) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is methyl 1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID9364448
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Namemethyl 1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2nnc(-c3ccccc3)o2)CC1
InChIInChI=1S/C17H19N3O4S/c1-23-16(22)13-7-9-20(10-8-13)14(21)11-25-17-19-18-15(24-17)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
InChIKeyCADJJIJMRRACSM-UHFFFAOYSA-N
XLogP2.24
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 7981721
methyl 1-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 135569604
1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 112762855
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 866841
1-(4-benzylpiperidin-1-yl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1139648
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 860263
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 654962
N-[4-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
CID 3201508
1-(4-benzylpiperidin-1-yl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 7559273
methyl 1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 4858694
N-[4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide
CID 1432113
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 866853

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate (CID 9364448) is methyl 1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CSc2nnc(-c3ccccc3)o2)CC1.
What is the InChIKey of methyl 1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is CADJJIJMRRACSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-23-16(22)13-7-9-20(10-8-13)14(21)11-25-17-19-18-15(24-17)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3.
What are the key properties of methyl 1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
methyl 1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 361.42 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 9364448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).