4-[5-[4-(N-methyl-C-methylsulfanylcarbonimidoyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid

C17H20N4O3S — CID 175038553

IUPAC4-[5-[4-(N-methyl-C-methylsulfanylcarbonimidoyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid
SMILESC/N=C(\SC)c1ccc(-c2nnc(C3CCN(C(=O)O)CC3)o2)cc1
InChIInChI=1S/C17H20N4O3S/c1-18-16(25-2)13-5-3-11(4-6-13)14-19-20-15(24-14)12-7-9-21(10-8-12)17(22)23/h3-6,12H,7-10H2,1-2H3,(H,22,23)/b18-16-
InChIKeyMDCLBSMUMPNRCW-VLGSPTGOSA-N
MW360.44 g/mol
LogP3.33
Rot. Bonds3

About 4-[5-[4-(N-methyl-C-methylsulfanylcarbonimidoyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid

4-[5-[4-(N-methyl-C-methylsulfanylcarbonimidoyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 175038553) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-[5-[4-(N-methyl-C-methylsulfanylcarbonimidoyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[4-(N-methyl-C-methylsulfanylcarbonimidoyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid
PubChem CID175038553
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name4-[5-[4-(N-methyl-C-methylsulfanylcarbonimidoyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid
SMILESC/N=C(\SC)c1ccc(-c2nnc(C3CCN(C(=O)O)CC3)o2)cc1
InChIInChI=1S/C17H20N4O3S/c1-18-16(25-2)13-5-3-11(4-6-13)14-19-20-15(24-14)12-7-9-21(10-8-12)17(22)23/h3-6,12H,7-10H2,1-2H3,(H,22,23)/b18-16-
InChIKeyMDCLBSMUMPNRCW-VLGSPTGOSA-N
XLogP3.33
TPSA91.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(5-cyclopentyl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 63382223
(4-fluorophenyl)-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 99963299
1-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 99963493
4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 4605604
1-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one
CID 99963379
(4-fluorophenyl)-[3-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone
CID 75615785
[4-[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 90543078
pyridin-4-yl-[(3S)-3-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone
CID 51137853
[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-[(2S)-oxan-2-yl]methanone
CID 99930914
cyclopropyl-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 99963492
cyclohexyl-[3-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone
CID 75615772
1-[4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 159726527

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(N-methyl-C-methylsulfanylcarbonimidoyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-[4-(N-methyl-C-methylsulfanylcarbonimidoyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid (CID 175038553) is 4-[5-[4-(N-methyl-C-methylsulfanylcarbonimidoyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[4-(N-methyl-C-methylsulfanylcarbonimidoyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-[4-(N-methyl-C-methylsulfanylcarbonimidoyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid is C/N=C(\SC)c1ccc(-c2nnc(C3CCN(C(=O)O)CC3)o2)cc1.
What is the InChIKey of 4-[5-[4-(N-methyl-C-methylsulfanylcarbonimidoyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid?
The InChIKey is MDCLBSMUMPNRCW-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-18-16(25-2)13-5-3-11(4-6-13)14-19-20-15(24-14)12-7-9-21(10-8-12)17(22)23/h3-6,12H,7-10H2,1-2H3,(H,22,23)/b18-16-.
What are the key properties of 4-[5-[4-(N-methyl-C-methylsulfanylcarbonimidoyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid?
4-[5-[4-(N-methyl-C-methylsulfanylcarbonimidoyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 360.44 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(N-methyl-C-methylsulfanylcarbonimidoyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175038553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).