2-[6-(4-phenylpiperidin-1-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide

C61H67N3OS2 — CID 89004759

IUPAC2-[6-(4-phenylpiperidin-1-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
SMILESO=C(CN(CCCCCCN1CCC(c2ccccc2)CC1)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C61H67N3OS2/c65-59(62-42-48-66-60(53-28-12-4-13-29-53,54-30-14-5-15-31-54)55-32-16-6-17-33-55)50-64(44-25-2-1-24-43-63-45-40-52(41-46-63)51-26-10-3-11-27-51)47-49-67-61(56-34-18-7-19-35-56,57-36-20-8-21-37-57)58-38-22-9-23-39-58/h3-23,26-39,52H,1-2,24-25,40-50H2,(H,62,65)
InChIKeyZCGKHFUMCPEPEQ-UHFFFAOYSA-N
MW922.36 g/mol
LogP13.30
Rot. Bonds24

About 2-[6-(4-phenylpiperidin-1-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide

2-[6-(4-phenylpiperidin-1-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide (PubChem CID 89004759) has the molecular formula C61H67N3OS2 and a molecular weight of 922.36 g/mol. Its IUPAC name is 2-[6-(4-phenylpiperidin-1-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[6-(4-phenylpiperidin-1-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
PubChem CID89004759
Molecular FormulaC61H67N3OS2
Molecular Weight922.36 g/mol
Exact Mass921.47
IUPAC Name2-[6-(4-phenylpiperidin-1-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
SMILESO=C(CN(CCCCCCN1CCC(c2ccccc2)CC1)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C61H67N3OS2/c65-59(62-42-48-66-60(53-28-12-4-13-29-53,54-30-14-5-15-31-54)55-32-16-6-17-33-55)50-64(44-25-2-1-24-43-63-45-40-52(41-46-63)51-26-10-3-11-27-51)47-49-67-61(56-34-18-7-19-35-56,57-36-20-8-21-37-57)58-38-22-9-23-39-58/h3-23,26-39,52H,1-2,24-25,40-50H2,(H,62,65)
InChIKeyZCGKHFUMCPEPEQ-UHFFFAOYSA-N
XLogP13.30
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.36
LogP ≤ 513.30
H-Bond Donors ≤ 51
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

N-[2-[3-(4-phenylpiperidin-1-yl)propyl-(2-tritylsulfanylethyl)amino]ethyl]-2-tritylsulfanylacetamide
CID 70825484
2-[6-(1,3-dihydroisoindol-2-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide
CID 89114676
N-[2-[3-(4-phenylpiperidin-1-yl)propyl-propylamino]ethyl]-2-tritylsulfanylacetamide
CID 70935238
methyl 6-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]hexanoate
CID 70271339
2-[2-(diethylamino)ethyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 11828805
methyl 3-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]propanoate
CID 10628965
2-[bromomethyl(propyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 89114615
N-[2-[3-piperidin-1-ylpropyl(propyl)amino]ethyl]-2-tritylsulfanylacetamide
CID 70935247
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-(3-tritylsulfanylpropyl)piperazin-1-yl]acetic acid
CID 126752612
N-[2-[3-morpholin-4-ylpropyl(propyl)amino]ethyl]-2-tritylsulfanylacetamide
CID 70935246
N,N-dimethyl-2,2-diphenyl-4-(4-phenylpiperidin-1-yl)butanamide;ethane
CID 142899302

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-phenylpiperidin-1-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
The IUPAC name of 2-[6-(4-phenylpiperidin-1-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide (CID 89004759) is 2-[6-(4-phenylpiperidin-1-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[6-(4-phenylpiperidin-1-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
The canonical SMILES for 2-[6-(4-phenylpiperidin-1-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide is O=C(CN(CCCCCCN1CCC(c2ccccc2)CC1)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[6-(4-phenylpiperidin-1-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
The InChIKey is ZCGKHFUMCPEPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H67N3OS2/c65-59(62-42-48-66-60(53-28-12-4-13-29-53,54-30-14-5-15-31-54)55-32-16-6-17-33-55)50-64(44-25-2-1-24-43-63-45-40-52(41-46-63)51-26-10-3-11-27-51)47-49-67-61(56-34-18-7-19-35-56,57-36-20-8-21-37-57)58-38-22-9-23-39-58/h3-23,26-39,52H,1-2,24-25,40-50H2,(H,62,65).
What are the key properties of 2-[6-(4-phenylpiperidin-1-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
2-[6-(4-phenylpiperidin-1-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide has a molecular weight of 922.36 g/mol, XLogP of 13.30, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-phenylpiperidin-1-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide is sourced from PubChem (CID 89004759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).