propan-2-yl 4-[[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate

C21H27N3O5S — CID 24993713

IUPACpropan-2-yl 4-[[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2cnc(-c3ccc(S(C)(=O)=O)cc3)cn2)CC1
InChIInChI=1S/C21H27N3O5S/c1-15(2)29-21(25)24-10-8-16(9-11-24)14-28-20-13-22-19(12-23-20)17-4-6-18(7-5-17)30(3,26)27/h4-7,12-13,15-16H,8-11,14H2,1-3H3
InChIKeyJFZWERMRMRCUOF-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.18
Rot. Bonds6

About propan-2-yl 4-[[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate

propan-2-yl 4-[[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 24993713) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is propan-2-yl 4-[[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID24993713
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Namepropan-2-yl 4-[[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2cnc(-c3ccc(S(C)(=O)=O)cc3)cn2)CC1
InChIInChI=1S/C21H27N3O5S/c1-15(2)29-21(25)24-10-8-16(9-11-24)14-28-20-13-22-19(12-23-20)17-4-6-18(7-5-17)30(3,26)27/h4-7,12-13,15-16H,8-11,14H2,1-3H3
InChIKeyJFZWERMRMRCUOF-UHFFFAOYSA-N
XLogP3.18
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate (CID 24993713) is propan-2-yl 4-[[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(COc2cnc(-c3ccc(S(C)(=O)=O)cc3)cn2)CC1.
What is the InChIKey of propan-2-yl 4-[[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is JFZWERMRMRCUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-15(2)29-21(25)24-10-8-16(9-11-24)14-28-20-13-22-19(12-23-20)17-4-6-18(7-5-17)30(3,26)27/h4-7,12-13,15-16H,8-11,14H2,1-3H3.
What are the key properties of propan-2-yl 4-[[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate?
propan-2-yl 4-[[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 24993713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).