methyl 2-[4-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate

C32H32N4O3S — CID 86609443

IUPACmethyl 2-[4-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2SC(C)=O)nn1
InChIInChI=1S/C32H32N4O3S/c1-24(37)40-30-18-19-35(21-25(30)20-29-22-36(34-33-29)23-31(38)39-2)32(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-17,20,22,30H,18-19,21,23H2,1-2H3/b25-20+
InChIKeyLQFTYWLRYRMONJ-LKUDQCMESA-N
MW552.70 g/mol
LogP5.18
Rot. Bonds8

About methyl 2-[4-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate

methyl 2-[4-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate (PubChem CID 86609443) has the molecular formula C32H32N4O3S and a molecular weight of 552.70 g/mol. Its IUPAC name is methyl 2-[4-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate
PubChem CID86609443
Molecular FormulaC32H32N4O3S
Molecular Weight552.70 g/mol
Exact Mass552.22
IUPAC Namemethyl 2-[4-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2SC(C)=O)nn1
InChIInChI=1S/C32H32N4O3S/c1-24(37)40-30-18-19-35(21-25(30)20-29-22-36(34-33-29)23-31(38)39-2)32(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-17,20,22,30H,18-19,21,23H2,1-2H3/b25-20+
InChIKeyLQFTYWLRYRMONJ-LKUDQCMESA-N
XLogP5.18
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[(Z)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate
CID 68765890
S-[3-(pyridin-4-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate
CID 90905693
tert-butyl 3-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate
CID 86609408
S-[3-(pyridin-3-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate
CID 90831372
S-[3-(1,3-oxazol-2-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate
CID 90746473
S-[(3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-yl] ethanethioate
CID 23138893
ethyl 5-[(Z)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 23139056
ethyl 1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazole-4-carboxylate
CID 91456641
ethyl 2-[1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate
CID 91266641
ethyl 3-[1-[(2Z)-2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]propanoate
CID 87661998
ethyl 2-[4-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate
CID 68766794
4-[4-[[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoic acid
CID 90891663

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate (CID 86609443) is methyl 2-[4-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate is COC(=O)Cn1cc(/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2SC(C)=O)nn1.
What is the InChIKey of methyl 2-[4-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate?
The InChIKey is LQFTYWLRYRMONJ-LKUDQCMESA-N. The full InChI is InChI=1S/C32H32N4O3S/c1-24(37)40-30-18-19-35(21-25(30)20-29-22-36(34-33-29)23-31(38)39-2)32(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-17,20,22,30H,18-19,21,23H2,1-2H3/b25-20+.
What are the key properties of methyl 2-[4-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate?
methyl 2-[4-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate has a molecular weight of 552.70 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate is sourced from PubChem (CID 86609443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).