(1-morpholin-4-yl-3-piperidin-1-ylpropan-2-yl) 5-[(3R)-dithiolan-3-yl]pentanoate

C20H36N2O3S2 — CID 164978085

IUPAC(1-morpholin-4-yl-3-piperidin-1-ylpropan-2-yl) 5-[(3R)-dithiolan-3-yl]pentanoate
SMILESO=C(CCCC[C@@H]1CCSS1)OC(CN1CCCCC1)CN1CCOCC1
InChIInChI=1S/C20H36N2O3S2/c23-20(7-3-2-6-19-8-15-26-27-19)25-18(16-21-9-4-1-5-10-21)17-22-11-13-24-14-12-22/h18-19H,1-17H2/t18?,19-/m1/s1
InChIKeyOQHKTAPNQCCUPQ-MUMRKEEXSA-N
MW416.65 g/mol
LogP3.43
Rot. Bonds10

About (1-morpholin-4-yl-3-piperidin-1-ylpropan-2-yl) 5-[(3R)-dithiolan-3-yl]pentanoate

(1-morpholin-4-yl-3-piperidin-1-ylpropan-2-yl) 5-[(3R)-dithiolan-3-yl]pentanoate (PubChem CID 164978085) has the molecular formula C20H36N2O3S2 and a molecular weight of 416.65 g/mol. Its IUPAC name is (1-morpholin-4-yl-3-piperidin-1-ylpropan-2-yl) 5-[(3R)-dithiolan-3-yl]pentanoate.

Molecular Properties

Compound Name(1-morpholin-4-yl-3-piperidin-1-ylpropan-2-yl) 5-[(3R)-dithiolan-3-yl]pentanoate
PubChem CID164978085
Molecular FormulaC20H36N2O3S2
Molecular Weight416.65 g/mol
Exact Mass416.22
IUPAC Name(1-morpholin-4-yl-3-piperidin-1-ylpropan-2-yl) 5-[(3R)-dithiolan-3-yl]pentanoate
SMILESO=C(CCCC[C@@H]1CCSS1)OC(CN1CCCCC1)CN1CCOCC1
InChIInChI=1S/C20H36N2O3S2/c23-20(7-3-2-6-19-8-15-26-27-19)25-18(16-21-9-4-1-5-10-21)17-22-11-13-24-14-12-22/h18-19H,1-17H2/t18?,19-/m1/s1
InChIKeyOQHKTAPNQCCUPQ-MUMRKEEXSA-N
XLogP3.43
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.65
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-morpholin-4-yl-3-piperidin-1-ylpropan-2-yl) 5-[(3R)-dithiolan-3-yl]pentanoate?
The IUPAC name of (1-morpholin-4-yl-3-piperidin-1-ylpropan-2-yl) 5-[(3R)-dithiolan-3-yl]pentanoate (CID 164978085) is (1-morpholin-4-yl-3-piperidin-1-ylpropan-2-yl) 5-[(3R)-dithiolan-3-yl]pentanoate.
What is the SMILES notation for (1-morpholin-4-yl-3-piperidin-1-ylpropan-2-yl) 5-[(3R)-dithiolan-3-yl]pentanoate?
The canonical SMILES for (1-morpholin-4-yl-3-piperidin-1-ylpropan-2-yl) 5-[(3R)-dithiolan-3-yl]pentanoate is O=C(CCCC[C@@H]1CCSS1)OC(CN1CCCCC1)CN1CCOCC1.
What is the InChIKey of (1-morpholin-4-yl-3-piperidin-1-ylpropan-2-yl) 5-[(3R)-dithiolan-3-yl]pentanoate?
The InChIKey is OQHKTAPNQCCUPQ-MUMRKEEXSA-N. The full InChI is InChI=1S/C20H36N2O3S2/c23-20(7-3-2-6-19-8-15-26-27-19)25-18(16-21-9-4-1-5-10-21)17-22-11-13-24-14-12-22/h18-19H,1-17H2/t18?,19-/m1/s1.
What are the key properties of (1-morpholin-4-yl-3-piperidin-1-ylpropan-2-yl) 5-[(3R)-dithiolan-3-yl]pentanoate?
(1-morpholin-4-yl-3-piperidin-1-ylpropan-2-yl) 5-[(3R)-dithiolan-3-yl]pentanoate has a molecular weight of 416.65 g/mol, XLogP of 3.43, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-morpholin-4-yl-3-piperidin-1-ylpropan-2-yl) 5-[(3R)-dithiolan-3-yl]pentanoate is sourced from PubChem (CID 164978085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).