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

C22H29N3O5S — CID 59177827

IUPACpropan-2-yl 4-[(1R)-1-[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC([C@@H](C)Oc2cnc(-c3ccc(S(C)(=O)=O)cc3)cn2)CC1
InChIInChI=1S/C22H29N3O5S/c1-15(2)29-22(26)25-11-9-17(10-12-25)16(3)30-21-14-23-20(13-24-21)18-5-7-19(8-6-18)31(4,27)28/h5-8,13-17H,9-12H2,1-4H3/t16-/m1/s1
InChIKeyQXQLUMWGWFFMOP-MRXNPFEDSA-N
MW447.56 g/mol
LogP3.57
Rot. Bonds6

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

propan-2-yl 4-[(1R)-1-[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate (PubChem CID 59177827) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is propan-2-yl 4-[(1R)-1-[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[(1R)-1-[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate
PubChem CID59177827
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Namepropan-2-yl 4-[(1R)-1-[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC([C@@H](C)Oc2cnc(-c3ccc(S(C)(=O)=O)cc3)cn2)CC1
InChIInChI=1S/C22H29N3O5S/c1-15(2)29-22(26)25-11-9-17(10-12-25)16(3)30-21-14-23-20(13-24-21)18-5-7-19(8-6-18)31(4,27)28/h5-8,13-17H,9-12H2,1-4H3/t16-/m1/s1
InChIKeyQXQLUMWGWFFMOP-MRXNPFEDSA-N
XLogP3.57
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 59177825
propan-2-yl 4-[[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 24993713
propan-2-yl 4-[(1S)-1-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate
CID 24995896
propan-2-yl 4-[1-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidine-1-carboxylate
CID 131985275
4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid
CID 91186698
5-[4-[1-[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 59177753
propan-2-yl 4-[[methyl-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 71657468
tert-butyl 4-[1-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidine-1-carboxylate
CID 131985319
propan-2-yl 4-[5-(4-methylsulfonylphenoxy)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
CID 127048479
propan-2-yl 4-[3-(4-methylsulfonylphenyl)phenoxy]piperidine-1-carboxylate
CID 143981454
propan-2-yl 4-[(1S)-1-(2-chloropyrimidin-5-yl)oxyethyl]piperidine-1-carboxylate
CID 154077034
propan-2-yl 4-[[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
CID 58022689

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(1R)-1-[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[(1R)-1-[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate (CID 59177827) is propan-2-yl 4-[(1R)-1-[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[(1R)-1-[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[(1R)-1-[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC([C@@H](C)Oc2cnc(-c3ccc(S(C)(=O)=O)cc3)cn2)CC1.
What is the InChIKey of propan-2-yl 4-[(1R)-1-[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate?
The InChIKey is QXQLUMWGWFFMOP-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-15(2)29-22(26)25-11-9-17(10-12-25)16(3)30-21-14-23-20(13-24-21)18-5-7-19(8-6-18)31(4,27)28/h5-8,13-17H,9-12H2,1-4H3/t16-/m1/s1.
What are the key properties of propan-2-yl 4-[(1R)-1-[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate?
propan-2-yl 4-[(1R)-1-[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 3.57, 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-[(1R)-1-[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 59177827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).