(3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(thiophen-2-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride

C43H45ClN2O2S2 — CID 157142742

IUPAC(3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(thiophen-2-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride
SMILESCC(=O)SC1CCNC/C1=C\c1cccs1.Cl.OC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C\c1ccccc1
InChIInChI=1S/C31H29NO.C12H15NOS2.ClH/c33-30-21-22-32(24-26(30)23-25-13-5-1-6-14-25)31(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29;1-9(14)16-12-4-5-13-8-10(12)7-11-3-2-6-15-11;/h1-20,23,30,33H,21-22,24H2;2-3,6-7,12-13H,4-5,8H2,1H3;1H/b26-23+;10-7+;
InChIKeyWPRUEBHDEFWFEV-SEOWZXBSSA-N
MW721.43 g/mol
LogP9.32
Rot. Bonds7

About (3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(thiophen-2-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride

(3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(thiophen-2-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride (PubChem CID 157142742) has the molecular formula C43H45ClN2O2S2 and a molecular weight of 721.43 g/mol. Its IUPAC name is (3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(thiophen-2-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride.

Molecular Properties

Compound Name(3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(thiophen-2-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride
PubChem CID157142742
Molecular FormulaC43H45ClN2O2S2
Molecular Weight721.43 g/mol
Exact Mass720.26
IUPAC Name(3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(thiophen-2-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride
SMILESCC(=O)SC1CCNC/C1=C\c1cccs1.Cl.OC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C\c1ccccc1
InChIInChI=1S/C31H29NO.C12H15NOS2.ClH/c33-30-21-22-32(24-26(30)23-25-13-5-1-6-14-25)31(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29;1-9(14)16-12-4-5-13-8-10(12)7-11-3-2-6-15-11;/h1-20,23,30,33H,21-22,24H2;2-3,6-7,12-13H,4-5,8H2,1H3;1H/b26-23+;10-7+;
InChIKeyWPRUEBHDEFWFEV-SEOWZXBSSA-N
XLogP9.32
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.43
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(furan-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride
CID 159813400
S-[3-(pyridin-4-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate
CID 90905693
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
(3Z)-3-(furan-3-ylmethylidene)-1-tritylpiperidin-4-ol
CID 68764773
ethyl 2-[2-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate
CID 23138761
tert-butyl 3-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate
CID 86609408
(3Z)-3-[(1-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-ol
CID 68763992
(3E)-3-[(6-methyl-2-pyridinyl)methylidene]-1-tritylpiperidin-4-ol
CID 68764878
ethyl 2-[4-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate
CID 68766794
tert-butyl 3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate
CID 23139089
S-[(3E)-3-(1,2-oxazol-3-ylmethylidene)piperidin-4-yl] ethanethioate
CID 87565889

Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(thiophen-2-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride?
The IUPAC name of (3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(thiophen-2-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride (CID 157142742) is (3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(thiophen-2-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride.
What is the SMILES notation for (3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(thiophen-2-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride?
The canonical SMILES for (3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(thiophen-2-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride is CC(=O)SC1CCNC/C1=C\c1cccs1.Cl.OC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C\c1ccccc1.
What is the InChIKey of (3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(thiophen-2-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride?
The InChIKey is WPRUEBHDEFWFEV-SEOWZXBSSA-N. The full InChI is InChI=1S/C31H29NO.C12H15NOS2.ClH/c33-30-21-22-32(24-26(30)23-25-13-5-1-6-14-25)31(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29;1-9(14)16-12-4-5-13-8-10(12)7-11-3-2-6-15-11;/h1-20,23,30,33H,21-22,24H2;2-3,6-7,12-13H,4-5,8H2,1H3;1H/b26-23+;10-7+;.
What are the key properties of (3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(thiophen-2-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride?
(3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(thiophen-2-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride has a molecular weight of 721.43 g/mol, XLogP of 9.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(thiophen-2-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride is sourced from PubChem (CID 157142742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).