2-sulfanylethyl 4-tritylpiperazine-1-carboxylate

C26H28N2O2S — CID 130377790

IUPAC2-sulfanylethyl 4-tritylpiperazine-1-carboxylate
SMILESO=C(OCCS)N1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H28N2O2S/c29-25(30-20-21-31)27-16-18-28(19-17-27)26(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,31H,16-21H2
InChIKeyFDQQWBMUBUOAEA-UHFFFAOYSA-N
MW432.59 g/mol
LogP4.66
Rot. Bonds6

About 2-sulfanylethyl 4-tritylpiperazine-1-carboxylate

2-sulfanylethyl 4-tritylpiperazine-1-carboxylate (PubChem CID 130377790) has the molecular formula C26H28N2O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is 2-sulfanylethyl 4-tritylpiperazine-1-carboxylate.

Molecular Properties

Compound Name2-sulfanylethyl 4-tritylpiperazine-1-carboxylate
PubChem CID130377790
Molecular FormulaC26H28N2O2S
Molecular Weight432.59 g/mol
Exact Mass432.19
IUPAC Name2-sulfanylethyl 4-tritylpiperazine-1-carboxylate
SMILESO=C(OCCS)N1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H28N2O2S/c29-25(30-20-21-31)27-16-18-28(19-17-27)26(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,31H,16-21H2
InChIKeyFDQQWBMUBUOAEA-UHFFFAOYSA-N
XLogP4.66
TPSA32.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-tritylpiperazine-1-carboxylate
CID 147686070
2-(2-butanoyloxyethyldisulfanyl)ethyl 4-tritylpiperazine-1-carboxylate
CID 153457501
4-O-(4,6-dimethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl) 1-O-[2-(4-tritylpiperazine-1-carbonyl)oxyethyl] butanedioate
CID 146321332
4-O-[(1R,6R,7S)-3-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 1-O-[2-[2-[2-(4-tritylpiperazine-1-carbonyl)oxyethoxy]ethoxy]ethyl] butanedioate
CID 156550834
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
ethyl 4-tritylpiperidine-1-carboxylate
CID 22911669
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate
CID 122428094
ethyl 4-(3-methyl-3-phenylbutyl)piperazine-1-carboxylate
CID 14649429
benzyl 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate
CID 10549065
2-[2-[4-[bis(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
CID 70143947
2-methyl-2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)propanoic acid
CID 167730556

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylethyl 4-tritylpiperazine-1-carboxylate?
The IUPAC name of 2-sulfanylethyl 4-tritylpiperazine-1-carboxylate (CID 130377790) is 2-sulfanylethyl 4-tritylpiperazine-1-carboxylate.
What is the SMILES notation for 2-sulfanylethyl 4-tritylpiperazine-1-carboxylate?
The canonical SMILES for 2-sulfanylethyl 4-tritylpiperazine-1-carboxylate is O=C(OCCS)N1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-sulfanylethyl 4-tritylpiperazine-1-carboxylate?
The InChIKey is FDQQWBMUBUOAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2S/c29-25(30-20-21-31)27-16-18-28(19-17-27)26(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,31H,16-21H2.
What are the key properties of 2-sulfanylethyl 4-tritylpiperazine-1-carboxylate?
2-sulfanylethyl 4-tritylpiperazine-1-carboxylate has a molecular weight of 432.59 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylethyl 4-tritylpiperazine-1-carboxylate is sourced from PubChem (CID 130377790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).