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

C17H21N3O5S2 — CID 651063

IUPACmethyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1
InChIInChI=1S/C17H21N3O5S2/c1-12-7-9-20(10-8-12)27(22,23)14-5-3-13(4-6-14)16-18-19-17(25-16)26-11-15(21)24-2/h3-6,12H,7-11H2,1-2H3
InChIKeyJZJYVUCMGGWJGU-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.42
Rot. Bonds6

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

methyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 651063) has the molecular formula C17H21N3O5S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is methyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID651063
Molecular FormulaC17H21N3O5S2
Molecular Weight411.51 g/mol
Exact Mass411.09
IUPAC Namemethyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1
InChIInChI=1S/C17H21N3O5S2/c1-12-7-9-20(10-8-12)27(22,23)14-5-3-13(4-6-14)16-18-19-17(25-16)26-11-15(21)24-2/h3-6,12H,7-11H2,1-2H3
InChIKeyJZJYVUCMGGWJGU-UHFFFAOYSA-N
XLogP2.42
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 651063) is methyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1.
What is the InChIKey of methyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is JZJYVUCMGGWJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S2/c1-12-7-9-20(10-8-12)27(22,23)14-5-3-13(4-6-14)16-18-19-17(25-16)26-11-15(21)24-2/h3-6,12H,7-11H2,1-2H3.
What are the key properties of methyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 411.51 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 651063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).