propan-2-yl 4-[[6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate

C22H36N4O5S — CID 46865203

IUPACpropan-2-yl 4-[[6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1
InChIInChI=1S/C22H36N4O5S/c1-4-15-32(28,29)26-13-11-24(12-14-26)21-6-5-20(16-23-21)30-17-19-7-9-25(10-8-19)22(27)31-18(2)3/h5-6,16,18-19H,4,7-15,17H2,1-3H3
InChIKeyOTEDYPFTWYZQEE-UHFFFAOYSA-N
MW468.62 g/mol
LogP2.58
Rot. Bonds8

About propan-2-yl 4-[[6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate

propan-2-yl 4-[[6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 46865203) has the molecular formula C22H36N4O5S and a molecular weight of 468.62 g/mol. Its IUPAC name is propan-2-yl 4-[[6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
PubChem CID46865203
Molecular FormulaC22H36N4O5S
Molecular Weight468.62 g/mol
Exact Mass468.24
IUPAC Namepropan-2-yl 4-[[6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1
InChIInChI=1S/C22H36N4O5S/c1-4-15-32(28,29)26-13-11-24(12-14-26)21-6-5-20(16-23-21)30-17-19-7-9-25(10-8-19)22(27)31-18(2)3/h5-6,16,18-19H,4,7-15,17H2,1-3H3
InChIKeyOTEDYPFTWYZQEE-UHFFFAOYSA-N
XLogP2.58
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 52.58
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-[[6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate (CID 46865203) is propan-2-yl 4-[[6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate is CCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1.
What is the InChIKey of propan-2-yl 4-[[6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is OTEDYPFTWYZQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O5S/c1-4-15-32(28,29)26-13-11-24(12-14-26)21-6-5-20(16-23-21)30-17-19-7-9-25(10-8-19)22(27)31-18(2)3/h5-6,16,18-19H,4,7-15,17H2,1-3H3.
What are the key properties of propan-2-yl 4-[[6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
propan-2-yl 4-[[6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 468.62 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 46865203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).