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

C16H17N3O4S — CID 2436027

IUPAC1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CSc2nnc(-c3ccccc3)o2)CC1
InChIInChI=1S/C16H17N3O4S/c20-13(19-8-6-12(7-9-19)15(21)22)10-24-16-18-17-14(23-16)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,21,22)
InChIKeyKEHBRYUBDOXNGF-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.15
Rot. Bonds5

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

1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid (PubChem CID 2436027) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid
PubChem CID2436027
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CSc2nnc(-c3ccccc3)o2)CC1
InChIInChI=1S/C16H17N3O4S/c20-13(19-8-6-12(7-9-19)15(21)22)10-24-16-18-17-14(23-16)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,21,22)
InChIKeyKEHBRYUBDOXNGF-UHFFFAOYSA-N
XLogP2.15
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-Phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
CID 351190
2-[[5-(2-Fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 859806
1-(Pyrrolidin-1-yl)-2-((5-(o-tolyl)-1,3,4-oxadiazol-2-yl)thio)ethanone
CID 861657
2-[(5-Phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 865292
2-[[5-(3-Methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2155692
2-[[5-(3-Methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 24687785
N-cyclohexyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)thio]acetamide
CID 697199
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 2905400
1-Pyrrolidin-1-yl-2-(5-p-tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-ethanone
CID 654962
N-Cyclohexyl-2-{[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-YL]sulfanyl}-N-methylacetamide
CID 3543122
{5-[4-(Piperidine-1-sulfonyl)-phenyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetic acid methyl ester
CID 648859
2-[[5-(2-Chlorophenyl)-1,3,4-oxadiazol-2-yl]thio]-1-(1-piperidinyl)ethanone
CID 855628

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid (CID 2436027) is 1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)CSc2nnc(-c3ccccc3)o2)CC1.
What is the InChIKey of 1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid?
The InChIKey is KEHBRYUBDOXNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c20-13(19-8-6-12(7-9-19)15(21)22)10-24-16-18-17-14(23-16)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,21,22).
What are the key properties of 1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid?
1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid has a molecular weight of 347.40 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 2436027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).