ethyl 4-[(4-ethoxycarbonylpiperazin-1-yl)disulfanyl]piperazine-1-carboxylate

C14H26N4O4S2 — CID 3009815

IUPACethyl 4-[(4-ethoxycarbonylpiperazin-1-yl)disulfanyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(SSN2CCN(C(=O)OCC)CC2)CC1
InChIInChI=1S/C14H26N4O4S2/c1-3-21-13(19)15-5-9-17(10-6-15)23-24-18-11-7-16(8-12-18)14(20)22-4-2/h3-12H2,1-2H3
InChIKeyLUDVEPSDYLAOIA-UHFFFAOYSA-N
MW378.52 g/mol
LogP1.75
Rot. Bonds5

About ethyl 4-[(4-ethoxycarbonylpiperazin-1-yl)disulfanyl]piperazine-1-carboxylate

ethyl 4-[(4-ethoxycarbonylpiperazin-1-yl)disulfanyl]piperazine-1-carboxylate (PubChem CID 3009815) has the molecular formula C14H26N4O4S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is ethyl 4-[(4-ethoxycarbonylpiperazin-1-yl)disulfanyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-ethoxycarbonylpiperazin-1-yl)disulfanyl]piperazine-1-carboxylate
PubChem CID3009815
Molecular FormulaC14H26N4O4S2
Molecular Weight378.52 g/mol
Exact Mass378.14
IUPAC Nameethyl 4-[(4-ethoxycarbonylpiperazin-1-yl)disulfanyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(SSN2CCN(C(=O)OCC)CC2)CC1
InChIInChI=1S/C14H26N4O4S2/c1-3-21-13(19)15-5-9-17(10-6-15)23-24-18-11-7-16(8-12-18)14(20)22-4-2/h3-12H2,1-2H3
InChIKeyLUDVEPSDYLAOIA-UHFFFAOYSA-N
XLogP1.75
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-ethoxycarbonylpiperazin-1-yl)disulfanyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(4-ethoxycarbonylpiperazin-1-yl)disulfanyl]piperazine-1-carboxylate (CID 3009815) is ethyl 4-[(4-ethoxycarbonylpiperazin-1-yl)disulfanyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-ethoxycarbonylpiperazin-1-yl)disulfanyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-ethoxycarbonylpiperazin-1-yl)disulfanyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(SSN2CCN(C(=O)OCC)CC2)CC1.
What is the InChIKey of ethyl 4-[(4-ethoxycarbonylpiperazin-1-yl)disulfanyl]piperazine-1-carboxylate?
The InChIKey is LUDVEPSDYLAOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O4S2/c1-3-21-13(19)15-5-9-17(10-6-15)23-24-18-11-7-16(8-12-18)14(20)22-4-2/h3-12H2,1-2H3.
What are the key properties of ethyl 4-[(4-ethoxycarbonylpiperazin-1-yl)disulfanyl]piperazine-1-carboxylate?
ethyl 4-[(4-ethoxycarbonylpiperazin-1-yl)disulfanyl]piperazine-1-carboxylate has a molecular weight of 378.52 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-ethoxycarbonylpiperazin-1-yl)disulfanyl]piperazine-1-carboxylate is sourced from PubChem (CID 3009815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).