ethyl (3R)-1-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate

C20H25N3O4S — CID 7805630

IUPACethyl (3R)-1-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)CSc2nnc(-c3ccc(C)c(C)c3)o2)C1
InChIInChI=1S/C20H25N3O4S/c1-4-26-19(25)16-6-5-9-23(11-16)17(24)12-28-20-22-21-18(27-20)15-8-7-13(2)14(3)10-15/h7-8,10,16H,4-6,9,11-12H2,1-3H3/t16-/m1/s1
InChIKeyYQFUPSUAOICWMJ-MRXNPFEDSA-N
MW403.50 g/mol
LogP3.25
Rot. Bonds6

About ethyl (3R)-1-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate (PubChem CID 7805630) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate
PubChem CID7805630
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Nameethyl (3R)-1-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)CSc2nnc(-c3ccc(C)c(C)c3)o2)C1
InChIInChI=1S/C20H25N3O4S/c1-4-26-19(25)16-6-5-9-23(11-16)17(24)12-28-20-22-21-18(27-20)15-8-7-13(2)14(3)10-15/h7-8,10,16H,4-6,9,11-12H2,1-3H3/t16-/m1/s1
InChIKeyYQFUPSUAOICWMJ-MRXNPFEDSA-N
XLogP3.25
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (3R)-1-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate with MolForge

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Related Compounds

2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 654962
ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78785099
(3S)-1-[2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxamide
CID 8644369
(3R)-1-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxamide
CID 9404693
ethyl 1-[2-(3-aminophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 18894936
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 859583
1-(azepan-1-yl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 4617947
N-(cyclopentylcarbamoyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7794604
N-butan-2-yl-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4823386
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone
CID 45178325
4-methyl-N-[4-[5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide
CID 3177844
ethyl 4-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 2155722

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate (CID 7805630) is ethyl (3R)-1-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nnc(-c3ccc(C)c(C)c3)o2)C1.
What is the InChIKey of ethyl (3R)-1-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate?
The InChIKey is YQFUPSUAOICWMJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-4-26-19(25)16-6-5-9-23(11-16)17(24)12-28-20-22-21-18(27-20)15-8-7-13(2)14(3)10-15/h7-8,10,16H,4-6,9,11-12H2,1-3H3/t16-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 7805630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).