4-[2-[3,5-dioxo-4-(thiomorpholin-4-ylmethyl)piperazin-1-yl]propyl]-1-(thiomorpholin-4-ylmethyl)piperazine-2,6-dione

C21H34N6O4S2 — CID 13474248

IUPAC4-[2-[3,5-dioxo-4-(thiomorpholin-4-ylmethyl)piperazin-1-yl]propyl]-1-(thiomorpholin-4-ylmethyl)piperazine-2,6-dione
SMILESCC(CN1CC(=O)N(CN2CCSCC2)C(=O)C1)N1CC(=O)N(CN2CCSCC2)C(=O)C1
InChIInChI=1S/C21H34N6O4S2/c1-17(25-13-20(30)27(21(31)14-25)16-23-4-8-33-9-5-23)10-24-11-18(28)26(19(29)12-24)15-22-2-6-32-7-3-22/h17H,2-16H2,1H3
InChIKeyADHUPRJVDACUNE-UHFFFAOYSA-N
MW498.68 g/mol
LogP-1.27
Rot. Bonds7

About 4-[2-[3,5-dioxo-4-(thiomorpholin-4-ylmethyl)piperazin-1-yl]propyl]-1-(thiomorpholin-4-ylmethyl)piperazine-2,6-dione

4-[2-[3,5-dioxo-4-(thiomorpholin-4-ylmethyl)piperazin-1-yl]propyl]-1-(thiomorpholin-4-ylmethyl)piperazine-2,6-dione (PubChem CID 13474248) has the molecular formula C21H34N6O4S2 and a molecular weight of 498.68 g/mol. Its IUPAC name is 4-[2-[3,5-dioxo-4-(thiomorpholin-4-ylmethyl)piperazin-1-yl]propyl]-1-(thiomorpholin-4-ylmethyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-[3,5-dioxo-4-(thiomorpholin-4-ylmethyl)piperazin-1-yl]propyl]-1-(thiomorpholin-4-ylmethyl)piperazine-2,6-dione
PubChem CID13474248
Molecular FormulaC21H34N6O4S2
Molecular Weight498.68 g/mol
Exact Mass498.21
IUPAC Name4-[2-[3,5-dioxo-4-(thiomorpholin-4-ylmethyl)piperazin-1-yl]propyl]-1-(thiomorpholin-4-ylmethyl)piperazine-2,6-dione
SMILESCC(CN1CC(=O)N(CN2CCSCC2)C(=O)C1)N1CC(=O)N(CN2CCSCC2)C(=O)C1
InChIInChI=1S/C21H34N6O4S2/c1-17(25-13-20(30)27(21(31)14-25)16-23-4-8-33-9-5-23)10-24-11-18(28)26(19(29)12-24)15-22-2-6-32-7-3-22/h17H,2-16H2,1H3
InChIKeyADHUPRJVDACUNE-UHFFFAOYSA-N
XLogP-1.27
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.68
LogP ≤ 5-1.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-dioxo-4-(thiomorpholin-4-ylmethyl)piperazin-1-yl]propyl]-1-(thiomorpholin-4-ylmethyl)piperazine-2,6-dione?
The IUPAC name of 4-[2-[3,5-dioxo-4-(thiomorpholin-4-ylmethyl)piperazin-1-yl]propyl]-1-(thiomorpholin-4-ylmethyl)piperazine-2,6-dione (CID 13474248) is 4-[2-[3,5-dioxo-4-(thiomorpholin-4-ylmethyl)piperazin-1-yl]propyl]-1-(thiomorpholin-4-ylmethyl)piperazine-2,6-dione.
What is the SMILES notation for 4-[2-[3,5-dioxo-4-(thiomorpholin-4-ylmethyl)piperazin-1-yl]propyl]-1-(thiomorpholin-4-ylmethyl)piperazine-2,6-dione?
The canonical SMILES for 4-[2-[3,5-dioxo-4-(thiomorpholin-4-ylmethyl)piperazin-1-yl]propyl]-1-(thiomorpholin-4-ylmethyl)piperazine-2,6-dione is CC(CN1CC(=O)N(CN2CCSCC2)C(=O)C1)N1CC(=O)N(CN2CCSCC2)C(=O)C1.
What is the InChIKey of 4-[2-[3,5-dioxo-4-(thiomorpholin-4-ylmethyl)piperazin-1-yl]propyl]-1-(thiomorpholin-4-ylmethyl)piperazine-2,6-dione?
The InChIKey is ADHUPRJVDACUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O4S2/c1-17(25-13-20(30)27(21(31)14-25)16-23-4-8-33-9-5-23)10-24-11-18(28)26(19(29)12-24)15-22-2-6-32-7-3-22/h17H,2-16H2,1H3.
What are the key properties of 4-[2-[3,5-dioxo-4-(thiomorpholin-4-ylmethyl)piperazin-1-yl]propyl]-1-(thiomorpholin-4-ylmethyl)piperazine-2,6-dione?
4-[2-[3,5-dioxo-4-(thiomorpholin-4-ylmethyl)piperazin-1-yl]propyl]-1-(thiomorpholin-4-ylmethyl)piperazine-2,6-dione has a molecular weight of 498.68 g/mol, XLogP of -1.27, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-dioxo-4-(thiomorpholin-4-ylmethyl)piperazin-1-yl]propyl]-1-(thiomorpholin-4-ylmethyl)piperazine-2,6-dione is sourced from PubChem (CID 13474248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).