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

C23H38N4O5S — CID 46884858

IUPACpropan-2-yl 4-[[6-(4-butylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCCCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1
InChIInChI=1S/C23H38N4O5S/c1-4-5-16-33(29,30)27-14-12-25(13-15-27)22-7-6-21(17-24-22)31-18-20-8-10-26(11-9-20)23(28)32-19(2)3/h6-7,17,19-20H,4-5,8-16,18H2,1-3H3
InChIKeyISIGLWUEDMGLON-UHFFFAOYSA-N
MW482.65 g/mol
LogP2.97
Rot. Bonds9

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

propan-2-yl 4-[[6-(4-butylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 46884858) has the molecular formula C23H38N4O5S and a molecular weight of 482.65 g/mol. Its IUPAC name is propan-2-yl 4-[[6-(4-butylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[6-(4-butylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
PubChem CID46884858
Molecular FormulaC23H38N4O5S
Molecular Weight482.65 g/mol
Exact Mass482.26
IUPAC Namepropan-2-yl 4-[[6-(4-butylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCCCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1
InChIInChI=1S/C23H38N4O5S/c1-4-5-16-33(29,30)27-14-12-25(13-15-27)22-7-6-21(17-24-22)31-18-20-8-10-26(11-9-20)23(28)32-19(2)3/h6-7,17,19-20H,4-5,8-16,18H2,1-3H3
InChIKeyISIGLWUEDMGLON-UHFFFAOYSA-N
XLogP2.97
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 52.97
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-butylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[6-(4-butylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate (CID 46884858) is propan-2-yl 4-[[6-(4-butylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[6-(4-butylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[6-(4-butylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate is CCCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1.
What is the InChIKey of propan-2-yl 4-[[6-(4-butylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is ISIGLWUEDMGLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O5S/c1-4-5-16-33(29,30)27-14-12-25(13-15-27)22-7-6-21(17-24-22)31-18-20-8-10-26(11-9-20)23(28)32-19(2)3/h6-7,17,19-20H,4-5,8-16,18H2,1-3H3.
What are the key properties of propan-2-yl 4-[[6-(4-butylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
propan-2-yl 4-[[6-(4-butylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 482.65 g/mol, XLogP of 2.97, 9 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-butylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 46884858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).