4-[3-(1,3-dioxol-2-yl)-6-piperazin-1-yl-3-(1,3-thiazolidin-2-yl)-2-thiomorpholin-4-yl-1,4-dioxan-2-yl]morpholine

C22H37N5O5S2 — CID 141181562

IUPAC4-[3-(1,3-dioxol-2-yl)-6-piperazin-1-yl-3-(1,3-thiazolidin-2-yl)-2-thiomorpholin-4-yl-1,4-dioxan-2-yl]morpholine
SMILESC1=COC(C2(C3NCCS3)OCC(N3CCNCC3)OC2(N2CCOCC2)N2CCSCC2)O1
InChIInChI=1S/C22H37N5O5S2/c1-4-25(5-2-23-1)18-17-31-21(19-24-3-14-34-19,20-29-12-13-30-20)22(32-18,26-6-10-28-11-7-26)27-8-15-33-16-9-27/h12-13,18-20,23-24H,1-11,14-17H2
InChIKeyVJKCGRWQXMZWHX-UHFFFAOYSA-N
MW515.70 g/mol
LogP-0.46
Rot. Bonds5

About 4-[3-(1,3-dioxol-2-yl)-6-piperazin-1-yl-3-(1,3-thiazolidin-2-yl)-2-thiomorpholin-4-yl-1,4-dioxan-2-yl]morpholine

4-[3-(1,3-dioxol-2-yl)-6-piperazin-1-yl-3-(1,3-thiazolidin-2-yl)-2-thiomorpholin-4-yl-1,4-dioxan-2-yl]morpholine (PubChem CID 141181562) has the molecular formula C22H37N5O5S2 and a molecular weight of 515.70 g/mol. Its IUPAC name is 4-[3-(1,3-dioxol-2-yl)-6-piperazin-1-yl-3-(1,3-thiazolidin-2-yl)-2-thiomorpholin-4-yl-1,4-dioxan-2-yl]morpholine.

Molecular Properties

Compound Name4-[3-(1,3-dioxol-2-yl)-6-piperazin-1-yl-3-(1,3-thiazolidin-2-yl)-2-thiomorpholin-4-yl-1,4-dioxan-2-yl]morpholine
PubChem CID141181562
Molecular FormulaC22H37N5O5S2
Molecular Weight515.70 g/mol
Exact Mass515.22
IUPAC Name4-[3-(1,3-dioxol-2-yl)-6-piperazin-1-yl-3-(1,3-thiazolidin-2-yl)-2-thiomorpholin-4-yl-1,4-dioxan-2-yl]morpholine
SMILESC1=COC(C2(C3NCCS3)OCC(N3CCNCC3)OC2(N2CCOCC2)N2CCSCC2)O1
InChIInChI=1S/C22H37N5O5S2/c1-4-25(5-2-23-1)18-17-31-21(19-24-3-14-34-19,20-29-12-13-30-20)22(32-18,26-6-10-28-11-7-26)27-8-15-33-16-9-27/h12-13,18-20,23-24H,1-11,14-17H2
InChIKeyVJKCGRWQXMZWHX-UHFFFAOYSA-N
XLogP-0.46
TPSA79.93 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[3-(1,3-dioxol-2-yl)-6-piperazin-1-yl-3-(1,3-thiazolidin-2-yl)-2-thiomorpholin-4-yl-1,4-dioxan-2-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-dioxol-2-yl)-6-piperazin-1-yl-3-(1,3-thiazolidin-2-yl)-2-thiomorpholin-4-yl-1,4-dioxan-2-yl]morpholine?
The IUPAC name of 4-[3-(1,3-dioxol-2-yl)-6-piperazin-1-yl-3-(1,3-thiazolidin-2-yl)-2-thiomorpholin-4-yl-1,4-dioxan-2-yl]morpholine (CID 141181562) is 4-[3-(1,3-dioxol-2-yl)-6-piperazin-1-yl-3-(1,3-thiazolidin-2-yl)-2-thiomorpholin-4-yl-1,4-dioxan-2-yl]morpholine.
What is the SMILES notation for 4-[3-(1,3-dioxol-2-yl)-6-piperazin-1-yl-3-(1,3-thiazolidin-2-yl)-2-thiomorpholin-4-yl-1,4-dioxan-2-yl]morpholine?
The canonical SMILES for 4-[3-(1,3-dioxol-2-yl)-6-piperazin-1-yl-3-(1,3-thiazolidin-2-yl)-2-thiomorpholin-4-yl-1,4-dioxan-2-yl]morpholine is C1=COC(C2(C3NCCS3)OCC(N3CCNCC3)OC2(N2CCOCC2)N2CCSCC2)O1.
What is the InChIKey of 4-[3-(1,3-dioxol-2-yl)-6-piperazin-1-yl-3-(1,3-thiazolidin-2-yl)-2-thiomorpholin-4-yl-1,4-dioxan-2-yl]morpholine?
The InChIKey is VJKCGRWQXMZWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O5S2/c1-4-25(5-2-23-1)18-17-31-21(19-24-3-14-34-19,20-29-12-13-30-20)22(32-18,26-6-10-28-11-7-26)27-8-15-33-16-9-27/h12-13,18-20,23-24H,1-11,14-17H2.
What are the key properties of 4-[3-(1,3-dioxol-2-yl)-6-piperazin-1-yl-3-(1,3-thiazolidin-2-yl)-2-thiomorpholin-4-yl-1,4-dioxan-2-yl]morpholine?
4-[3-(1,3-dioxol-2-yl)-6-piperazin-1-yl-3-(1,3-thiazolidin-2-yl)-2-thiomorpholin-4-yl-1,4-dioxan-2-yl]morpholine has a molecular weight of 515.70 g/mol, XLogP of -0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-dioxol-2-yl)-6-piperazin-1-yl-3-(1,3-thiazolidin-2-yl)-2-thiomorpholin-4-yl-1,4-dioxan-2-yl]morpholine is sourced from PubChem (CID 141181562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).