4-(2-Ethoxy-2-phenylethyl)piperazinyl 2-((2-((4-(2-ethoxy-2-phenylethyl)piperazinyl)carbonyl)phenyl)disulfanyl)phenyl ketone

HCID 457516

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Basic information

CAS: 78010-21-6
Standard SMILES: CCOC(CN1CCN(C(=O)c2ccccc2SSc2ccccc2C(=O)N2CCN(CC(OCC)c3ccccc3)CC2)CC1)c1ccccc1
InChIKey: PGPIBOORMOZQCX-UHFFFAOYSA-N
Molecular formula: C42H50N4O4S2
Average molar mass: 739 g/mol
Monoisotopic mass: 738.32734844

Names & identifiers

Preferred name: 4-(2-Ethoxy-2-phenylethyl)piperazinyl 2-((2-((4-(2-ethoxy-2-phenylethyl)piperazinyl)carbonyl)phenyl)disulfanyl)phenyl ketone
IUPAC: [2-[[2-[4-(2-ethoxy-2-phenylethyl)piperazine-1-carbonyl]phenyl]disulfanyl]phenyl]-[4-(2-ethoxy-2-phenylethyl)piperazin-1-yl]methanone

Names & synonyms

78010-21-64-(2-Ethoxy-2-phenylethyl)piperazinyl 2-((2-((4-(2-ethoxy-2-phenylethyl)piperazinyl)carbonyl)phenyl)disulfanyl)phenyl ketone4-(2-Ethoxy-2-phenylethyl)piperazinyl 2-[(2-{[4-(2-ethoxy-2-phenylethyl)piperazinyl]carbonyl}phenyl)disulfanyl]phenyl ketoneCHEMBL50836SCHEMBL10790980DTXSID60999269[Disulfanediyldi(2,1-phenylene)]bis{[4-(2-ethoxy-2-phenylethyl)piperazin-1-yl]methanone}[2-[[2-[4-(2-ethoxy-2-phenyl-ethyl)piperazine-1-carbonyl]phenyl]disulfanyl]phenyl]-[4-(2-ethoxy-2-phenyl-ethyl)piperazin-1-yl]methanone

Database identifiers

CAS: 78010-21-6
PubChem CID: 457516
DTXSID: DTXSID60999269
ChEMBL: CHEMBL50836

Properties

Computed structural properties

XLogP: 6.1
Topological polar surface area: 116 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 15
Heavy atoms: 52
Formal charge: 0
Complexity: 977

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