2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetic acid

C28H32N2O2S — CID 126752612

IUPAC2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H32N2O2S/c31-27(32)23-30-20-18-29(19-21-30)17-10-22-33-28(24-11-4-1-5-12-24,25-13-6-2-7-14-25)26-15-8-3-9-16-26/h1-9,11-16H,10,17-23H2,(H,31,32)
InChIKeyGNXHIRWGBJAJET-UHFFFAOYSA-N
MW460.64 g/mol
LogP4.80
Rot. Bonds10

About 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetic acid

2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetic acid (PubChem CID 126752612) has the molecular formula C28H32N2O2S and a molecular weight of 460.64 g/mol. Its IUPAC name is 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetic acid
PubChem CID126752612
Molecular FormulaC28H32N2O2S
Molecular Weight460.64 g/mol
Exact Mass460.22
IUPAC Name2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H32N2O2S/c31-27(32)23-30-20-18-29(19-21-30)17-10-22-33-28(24-11-4-1-5-12-24,25-13-6-2-7-14-25)26-15-8-3-9-16-26/h1-9,11-16H,10,17-23H2,(H,31,32)
InChIKeyGNXHIRWGBJAJET-UHFFFAOYSA-N
XLogP4.80
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethyl 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetate
CID 126752608
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(5-tritylsulfanylpentylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 71533816
2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-(7-tritylsulfanylheptylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 71533914
triphenyl-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phosphanium
CID 24864827
1-hydroxy-6-tritylsulfanylhexan-2-one
CID 59179865
1-(azetidin-1-yl)-3-tritylsulfanylpropan-1-one
CID 164875642
2-[4-[3-(3-hydroxynaphthalen-2-yl)propyl]piperazin-1-yl]acetic acid
CID 142669549
S-trityl 2-morpholin-4-ylethanethioate
CID 15780363
N-[2-[3-(4-phenylpiperidin-1-yl)propyl-(2-tritylsulfanylethyl)amino]ethyl]-2-tritylsulfanylacetamide
CID 70825484
2-hydroxy-6-tritylsulfanylhexanoic acid
CID 156778472
2-[4-(3-aminopropyl)piperazin-1-yl]acetic acid
CID 63653557
2-[6-(4-phenylpiperidin-1-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 89004759

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetic acid (CID 126752612) is 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetic acid is O=C(O)CN1CCN(CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetic acid?
The InChIKey is GNXHIRWGBJAJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2S/c31-27(32)23-30-20-18-29(19-21-30)17-10-22-33-28(24-11-4-1-5-12-24,25-13-6-2-7-14-25)26-15-8-3-9-16-26/h1-9,11-16H,10,17-23H2,(H,31,32).
What are the key properties of 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetic acid?
2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetic acid has a molecular weight of 460.64 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 126752612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).