methyl 3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate

C18H19N5O5S2 — CID 71780492

IUPACmethyl 3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCN(c2ccc(-c3noc(C)n3)cn2)CC1
InChIInChI=1S/C18H19N5O5S2/c1-12-20-17(21-28-12)13-3-4-15(19-11-13)22-6-8-23(9-7-22)30(25,26)14-5-10-29-16(14)18(24)27-2/h3-5,10-11H,6-9H2,1-2H3
InChIKeySUTSJYPCZDKBPC-UHFFFAOYSA-N
MW449.51 g/mol
LogP1.80
Rot. Bonds5

About methyl 3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate

methyl 3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 71780492) has the molecular formula C18H19N5O5S2 and a molecular weight of 449.51 g/mol. Its IUPAC name is methyl 3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID71780492
Molecular FormulaC18H19N5O5S2
Molecular Weight449.51 g/mol
Exact Mass449.08
IUPAC Namemethyl 3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCN(c2ccc(-c3noc(C)n3)cn2)CC1
InChIInChI=1S/C18H19N5O5S2/c1-12-20-17(21-28-12)13-3-4-15(19-11-13)22-6-8-23(9-7-22)30(25,26)14-5-10-29-16(14)18(24)27-2/h3-5,10-11H,6-9H2,1-2H3
InChIKeySUTSJYPCZDKBPC-UHFFFAOYSA-N
XLogP1.80
TPSA118.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate (CID 71780492) is methyl 3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CCN(c2ccc(-c3noc(C)n3)cn2)CC1.
What is the InChIKey of methyl 3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is SUTSJYPCZDKBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5S2/c1-12-20-17(21-28-12)13-3-4-15(19-11-13)22-6-8-23(9-7-22)30(25,26)14-5-10-29-16(14)18(24)27-2/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of methyl 3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 71780492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).