N-[2-[3-(4-phenylpiperidin-1-yl)propyl-(2-tritylsulfanylethyl)amino]ethyl]-2-tritylsulfanylacetamide

C58H61N3OS2 — CID 70825484

IUPACN-[2-[3-(4-phenylpiperidin-1-yl)propyl-(2-tritylsulfanylethyl)amino]ethyl]-2-tritylsulfanylacetamide
SMILESO=C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCN(CCCN1CCC(c2ccccc2)CC1)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C58H61N3OS2/c62-56(47-64-58(53-31-16-5-17-32-53,54-33-18-6-19-34-54)55-35-20-7-21-36-55)59-39-44-61(41-22-40-60-42-37-49(38-43-60)48-23-8-1-9-24-48)45-46-63-57(50-25-10-2-11-26-50,51-27-12-3-13-28-51)52-29-14-4-15-30-52/h1-21,23-36,49H,22,37-47H2,(H,59,62)
InChIKeyAKKKJTCZORZOJR-UHFFFAOYSA-N
MW880.28 g/mol
LogP12.12
Rot. Bonds21

About N-[2-[3-(4-phenylpiperidin-1-yl)propyl-(2-tritylsulfanylethyl)amino]ethyl]-2-tritylsulfanylacetamide

N-[2-[3-(4-phenylpiperidin-1-yl)propyl-(2-tritylsulfanylethyl)amino]ethyl]-2-tritylsulfanylacetamide (PubChem CID 70825484) has the molecular formula C58H61N3OS2 and a molecular weight of 880.28 g/mol. Its IUPAC name is N-[2-[3-(4-phenylpiperidin-1-yl)propyl-(2-tritylsulfanylethyl)amino]ethyl]-2-tritylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-[3-(4-phenylpiperidin-1-yl)propyl-(2-tritylsulfanylethyl)amino]ethyl]-2-tritylsulfanylacetamide
PubChem CID70825484
Molecular FormulaC58H61N3OS2
Molecular Weight880.28 g/mol
Exact Mass879.43
IUPAC NameN-[2-[3-(4-phenylpiperidin-1-yl)propyl-(2-tritylsulfanylethyl)amino]ethyl]-2-tritylsulfanylacetamide
SMILESO=C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCN(CCCN1CCC(c2ccccc2)CC1)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C58H61N3OS2/c62-56(47-64-58(53-31-16-5-17-32-53,54-33-18-6-19-34-54)55-35-20-7-21-36-55)59-39-44-61(41-22-40-60-42-37-49(38-43-60)48-23-8-1-9-24-48)45-46-63-57(50-25-10-2-11-26-50,51-27-12-3-13-28-51)52-29-14-4-15-30-52/h1-21,23-36,49H,22,37-47H2,(H,59,62)
InChIKeyAKKKJTCZORZOJR-UHFFFAOYSA-N
XLogP12.12
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.28
LogP ≤ 512.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(4-phenylpiperidin-1-yl)propyl-propylamino]ethyl]-2-tritylsulfanylacetamide
CID 70935238
2-[6-(4-phenylpiperidin-1-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 89004759
N-[2-[3-piperidin-1-ylpropyl(propyl)amino]ethyl]-2-tritylsulfanylacetamide
CID 70935247
N-[2-[3-morpholin-4-ylpropyl(propyl)amino]ethyl]-2-tritylsulfanylacetamide
CID 70935246
2-[6-(1,3-dihydroisoindol-2-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide
CID 89114676
4-[2-(4-phenylpiperidin-1-yl)ethylcarbamoyl]benzoic acid
CID 74239784
2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetic acid
CID 126752612
N,N-dimethyl-2,2-diphenyl-4-(4-phenylpiperidin-1-yl)butanamide;ethane
CID 142899302
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(5-tritylsulfanylpentylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 71533816
2-(2,3-difluorophenyl)-N-[2-(4-phenylpiperidin-1-yl)ethyl]acetamide
CID 118762611
2-[2-(diethylamino)ethyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 11828805
2-(4-phenylpiperidin-1-yl)-N-propylacetamide
CID 134001849

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-phenylpiperidin-1-yl)propyl-(2-tritylsulfanylethyl)amino]ethyl]-2-tritylsulfanylacetamide?
The IUPAC name of N-[2-[3-(4-phenylpiperidin-1-yl)propyl-(2-tritylsulfanylethyl)amino]ethyl]-2-tritylsulfanylacetamide (CID 70825484) is N-[2-[3-(4-phenylpiperidin-1-yl)propyl-(2-tritylsulfanylethyl)amino]ethyl]-2-tritylsulfanylacetamide.
What is the SMILES notation for N-[2-[3-(4-phenylpiperidin-1-yl)propyl-(2-tritylsulfanylethyl)amino]ethyl]-2-tritylsulfanylacetamide?
The canonical SMILES for N-[2-[3-(4-phenylpiperidin-1-yl)propyl-(2-tritylsulfanylethyl)amino]ethyl]-2-tritylsulfanylacetamide is O=C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCN(CCCN1CCC(c2ccccc2)CC1)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[2-[3-(4-phenylpiperidin-1-yl)propyl-(2-tritylsulfanylethyl)amino]ethyl]-2-tritylsulfanylacetamide?
The InChIKey is AKKKJTCZORZOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H61N3OS2/c62-56(47-64-58(53-31-16-5-17-32-53,54-33-18-6-19-34-54)55-35-20-7-21-36-55)59-39-44-61(41-22-40-60-42-37-49(38-43-60)48-23-8-1-9-24-48)45-46-63-57(50-25-10-2-11-26-50,51-27-12-3-13-28-51)52-29-14-4-15-30-52/h1-21,23-36,49H,22,37-47H2,(H,59,62).
What are the key properties of N-[2-[3-(4-phenylpiperidin-1-yl)propyl-(2-tritylsulfanylethyl)amino]ethyl]-2-tritylsulfanylacetamide?
N-[2-[3-(4-phenylpiperidin-1-yl)propyl-(2-tritylsulfanylethyl)amino]ethyl]-2-tritylsulfanylacetamide has a molecular weight of 880.28 g/mol, XLogP of 12.12, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-phenylpiperidin-1-yl)propyl-(2-tritylsulfanylethyl)amino]ethyl]-2-tritylsulfanylacetamide is sourced from PubChem (CID 70825484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).