ethyl 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetate

C30H36N2O2S — CID 126752608

IUPACethyl 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H36N2O2S/c1-2-34-29(33)25-32-22-20-31(21-23-32)19-12-24-35-30(26-13-6-3-7-14-26,27-15-8-4-9-16-27)28-17-10-5-11-18-28/h3-11,13-18H,2,12,19-25H2,1H3
InChIKeyCOORAOOSARCLSE-UHFFFAOYSA-N
MW488.70 g/mol
LogP5.28
Rot. Bonds11

About ethyl 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetate

ethyl 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetate (PubChem CID 126752608) has the molecular formula C30H36N2O2S and a molecular weight of 488.70 g/mol. Its IUPAC name is ethyl 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetate
PubChem CID126752608
Molecular FormulaC30H36N2O2S
Molecular Weight488.70 g/mol
Exact Mass488.25
IUPAC Nameethyl 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H36N2O2S/c1-2-34-29(33)25-32-22-20-31(21-23-32)19-12-24-35-30(26-13-6-3-7-14-26,27-15-8-4-9-16-27)28-17-10-5-11-18-28/h3-11,13-18H,2,12,19-25H2,1H3
InChIKeyCOORAOOSARCLSE-UHFFFAOYSA-N
XLogP5.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.70
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetic acid
CID 126752612
ethyl 2-(4-tritylpiperazin-1-yl)acetate
CID 10158732
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259
ethyl 2-(4-butylpiperazin-1-yl)acetate;dihydrochloride
CID 134088083
ethyl 2-[4-[4-(3-bromo-2-methylphenyl)butyl]piperazin-1-yl]acetate
CID 170322386
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(5-tritylsulfanylpentylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 71533816
sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide
CID 23722784
ethyl 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]acetate
CID 6445279
3-[7-(carboxymethyl)-4,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 129038037
ethyl 4-(3-methyl-3-phenylbutyl)piperazine-1-carboxylate
CID 14649429
ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]acetate;hydrochloride
CID 19906296

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetate (CID 126752608) is ethyl 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetate is CCOC(=O)CN1CCN(CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of ethyl 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetate?
The InChIKey is COORAOOSARCLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O2S/c1-2-34-29(33)25-32-22-20-31(21-23-32)19-12-24-35-30(26-13-6-3-7-14-26,27-15-8-4-9-16-27)28-17-10-5-11-18-28/h3-11,13-18H,2,12,19-25H2,1H3.
What are the key properties of ethyl 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetate?
ethyl 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetate has a molecular weight of 488.70 g/mol, XLogP of 5.28, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetate is sourced from PubChem (CID 126752608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).