ethyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C18H23N3O5S2 — CID 652119

IUPACethyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1
InChIInChI=1S/C18H23N3O5S2/c1-3-25-16(22)12-27-18-20-19-17(26-18)14-4-6-15(7-5-14)28(23,24)21-10-8-13(2)9-11-21/h4-7,13H,3,8-12H2,1-2H3
InChIKeyHHGUKGHPQXHEEV-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.81
Rot. Bonds7

About ethyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 652119) has the molecular formula C18H23N3O5S2 and a molecular weight of 425.53 g/mol. Its IUPAC name is ethyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID652119
Molecular FormulaC18H23N3O5S2
Molecular Weight425.53 g/mol
Exact Mass425.11
IUPAC Nameethyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1
InChIInChI=1S/C18H23N3O5S2/c1-3-25-16(22)12-27-18-20-19-17(26-18)14-4-6-15(7-5-14)28(23,24)21-10-8-13(2)9-11-21/h4-7,13H,3,8-12H2,1-2H3
InChIKeyHHGUKGHPQXHEEV-UHFFFAOYSA-N
XLogP2.81
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 652119) is ethyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1.
What is the InChIKey of ethyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is HHGUKGHPQXHEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S2/c1-3-25-16(22)12-27-18-20-19-17(26-18)14-4-6-15(7-5-14)28(23,24)21-10-8-13(2)9-11-21/h4-7,13H,3,8-12H2,1-2H3.
What are the key properties of ethyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 425.53 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 652119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).