(2R)-1-[(4-methoxyphenyl)methyl]-2-[[[(2R)-1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyldisulfanyl]methyl]aziridine

C22H28N2O2S2 — CID 101363840

IUPAC(2R)-1-[(4-methoxyphenyl)methyl]-2-[[[(2R)-1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyldisulfanyl]methyl]aziridine
SMILESCOc1ccc(CN2C[C@@H]2CSSC[C@H]2CN2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C22H28N2O2S2/c1-25-21-7-3-17(4-8-21)11-23-13-19(23)15-27-28-16-20-14-24(20)12-18-5-9-22(26-2)10-6-18/h3-10,19-20H,11-16H2,1-2H3/t19-,20-,23?,24?/m1/s1
InChIKeyCRWTVDJAEQXEAW-LMHXZZLNSA-N
MW416.61 g/mol
LogP4.15
Rot. Bonds11

About (2R)-1-[(4-methoxyphenyl)methyl]-2-[[[(2R)-1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyldisulfanyl]methyl]aziridine

(2R)-1-[(4-methoxyphenyl)methyl]-2-[[[(2R)-1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyldisulfanyl]methyl]aziridine (PubChem CID 101363840) has the molecular formula C22H28N2O2S2 and a molecular weight of 416.61 g/mol. Its IUPAC name is (2R)-1-[(4-methoxyphenyl)methyl]-2-[[[(2R)-1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyldisulfanyl]methyl]aziridine.

Molecular Properties

Compound Name(2R)-1-[(4-methoxyphenyl)methyl]-2-[[[(2R)-1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyldisulfanyl]methyl]aziridine
PubChem CID101363840
Molecular FormulaC22H28N2O2S2
Molecular Weight416.61 g/mol
Exact Mass416.16
IUPAC Name(2R)-1-[(4-methoxyphenyl)methyl]-2-[[[(2R)-1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyldisulfanyl]methyl]aziridine
SMILESCOc1ccc(CN2C[C@@H]2CSSC[C@H]2CN2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C22H28N2O2S2/c1-25-21-7-3-17(4-8-21)11-23-13-19(23)15-27-28-16-20-14-24(20)12-18-5-9-22(26-2)10-6-18/h3-10,19-20H,11-16H2,1-2H3/t19-,20-,23?,24?/m1/s1
InChIKeyCRWTVDJAEQXEAW-LMHXZZLNSA-N
XLogP4.15
TPSA24.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl thiocyanate
CID 11458975
(2R,4R)-4-tert-butyl-2-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 15503449
5-ethyl-1-[(4-methoxyphenyl)methyl]-2-propylpiperazine
CID 64842896
3-fluoro-1-[(4-methoxyphenyl)methyl]azetidine
CID 135395442
2-ethyl-1-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine
CID 64848535
1-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidin-3-ol
CID 121207278
(3R)-1-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidin-3-ol
CID 129349125
2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 20895862
ethyl 2-[1-[(4-methoxyphenyl)methyl]-5-methylpiperidin-2-yl]acetate
CID 58376551
1-[(4R)-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-4-yl]ethanol
CID 174942752
[(3R)-4-[(4-methoxyphenyl)methyl]morpholin-3-yl]methanol
CID 163376784
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4-methoxyphenyl)methyl]-2-[[[(2R)-1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyldisulfanyl]methyl]aziridine?
The IUPAC name of (2R)-1-[(4-methoxyphenyl)methyl]-2-[[[(2R)-1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyldisulfanyl]methyl]aziridine (CID 101363840) is (2R)-1-[(4-methoxyphenyl)methyl]-2-[[[(2R)-1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyldisulfanyl]methyl]aziridine.
What is the SMILES notation for (2R)-1-[(4-methoxyphenyl)methyl]-2-[[[(2R)-1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyldisulfanyl]methyl]aziridine?
The canonical SMILES for (2R)-1-[(4-methoxyphenyl)methyl]-2-[[[(2R)-1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyldisulfanyl]methyl]aziridine is COc1ccc(CN2C[C@@H]2CSSC[C@H]2CN2Cc2ccc(OC)cc2)cc1.
What is the InChIKey of (2R)-1-[(4-methoxyphenyl)methyl]-2-[[[(2R)-1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyldisulfanyl]methyl]aziridine?
The InChIKey is CRWTVDJAEQXEAW-LMHXZZLNSA-N. The full InChI is InChI=1S/C22H28N2O2S2/c1-25-21-7-3-17(4-8-21)11-23-13-19(23)15-27-28-16-20-14-24(20)12-18-5-9-22(26-2)10-6-18/h3-10,19-20H,11-16H2,1-2H3/t19-,20-,23?,24?/m1/s1.
What are the key properties of (2R)-1-[(4-methoxyphenyl)methyl]-2-[[[(2R)-1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyldisulfanyl]methyl]aziridine?
(2R)-1-[(4-methoxyphenyl)methyl]-2-[[[(2R)-1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyldisulfanyl]methyl]aziridine has a molecular weight of 416.61 g/mol, XLogP of 4.15, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4-methoxyphenyl)methyl]-2-[[[(2R)-1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyldisulfanyl]methyl]aziridine is sourced from PubChem (CID 101363840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).