2-[6-(chloromethyl)naphthalen-2-yl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole;[6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]methyl methanesulfonate

C45H41ClN4O7S3 — CID 159308890

IUPAC2-[6-(chloromethyl)naphthalen-2-yl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole;[6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc2cc(-c3nnc(CSCCOc4ccccc4)o3)ccc2c1.ClCc1ccc2cc(-c3nnc(CSCCOc4ccccc4)o3)ccc2c1
InChIInChI=1S/C23H22N2O5S2.C22H19ClN2O2S/c1-32(26,27)29-15-17-7-8-19-14-20(10-9-18(19)13-17)23-25-24-22(30-23)16-31-12-11-28-21-5-3-2-4-6-21;23-14-16-6-7-18-13-19(9-8-17(18)12-16)22-25-24-21(27-22)15-28-11-10-26-20-4-2-1-3-5-20/h2-10,13-14H,11-12,15-16H2,1H3;1-9,12-13H,10-11,14-15H2
InChIKeyLCGXKYXMURDFPO-UHFFFAOYSA-N
MW881.50 g/mol
LogP10.62
Rot. Bonds18

About 2-[6-(chloromethyl)naphthalen-2-yl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole;[6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]methyl methanesulfonate

2-[6-(chloromethyl)naphthalen-2-yl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole;[6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]methyl methanesulfonate (PubChem CID 159308890) has the molecular formula C45H41ClN4O7S3 and a molecular weight of 881.50 g/mol. Its IUPAC name is 2-[6-(chloromethyl)naphthalen-2-yl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole;[6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name2-[6-(chloromethyl)naphthalen-2-yl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole;[6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]methyl methanesulfonate
PubChem CID159308890
Molecular FormulaC45H41ClN4O7S3
Molecular Weight881.50 g/mol
Exact Mass880.18
IUPAC Name2-[6-(chloromethyl)naphthalen-2-yl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole;[6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc2cc(-c3nnc(CSCCOc4ccccc4)o3)ccc2c1.ClCc1ccc2cc(-c3nnc(CSCCOc4ccccc4)o3)ccc2c1
InChIInChI=1S/C23H22N2O5S2.C22H19ClN2O2S/c1-32(26,27)29-15-17-7-8-19-14-20(10-9-18(19)13-17)23-25-24-22(30-23)16-31-12-11-28-21-5-3-2-4-6-21;23-14-16-6-7-18-13-19(9-8-17(18)12-16)22-25-24-21(27-22)15-28-11-10-26-20-4-2-1-3-5-20/h2-10,13-14H,11-12,15-16H2,1H3;1-9,12-13H,10-11,14-15H2
InChIKeyLCGXKYXMURDFPO-UHFFFAOYSA-N
XLogP10.62
TPSA139.67 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.50
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[6-(chloromethyl)naphthalen-2-yl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole;[6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]methyl methanesulfonate with MolForge

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Related Compounds

[6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]methanol
CID 58897555
2-(4-methoxyphenyl)-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole
CID 142831314
3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 21108692
2-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 21108620
N-[3-(dimethylamino)propyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108966
1-N,1-N-dimethyl-2-N-[[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-phenylpropane-1,2-diamine
CID 21108554
2-[2-(dimethylamino)ethyl-methylamino]-N-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]acetamide
CID 58884768
N-[2-(dimethylamino)ethyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108957
N-[3-(dimethylamino)propyl]-N-methyl-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108996
N,N-dimethyl-5-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pent-4-yn-1-amine
CID 21108578
1-[3-(dimethylamino)propyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea
CID 10366764
2-[4-(1-methylazepan-4-yl)oxyphenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole
CID 21108529

Frequently Asked Questions

What is the IUPAC name of 2-[6-(chloromethyl)naphthalen-2-yl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole;[6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]methyl methanesulfonate?
The IUPAC name of 2-[6-(chloromethyl)naphthalen-2-yl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole;[6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]methyl methanesulfonate (CID 159308890) is 2-[6-(chloromethyl)naphthalen-2-yl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole;[6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]methyl methanesulfonate.
What is the SMILES notation for 2-[6-(chloromethyl)naphthalen-2-yl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole;[6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]methyl methanesulfonate?
The canonical SMILES for 2-[6-(chloromethyl)naphthalen-2-yl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole;[6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]methyl methanesulfonate is CS(=O)(=O)OCc1ccc2cc(-c3nnc(CSCCOc4ccccc4)o3)ccc2c1.ClCc1ccc2cc(-c3nnc(CSCCOc4ccccc4)o3)ccc2c1.
What is the InChIKey of 2-[6-(chloromethyl)naphthalen-2-yl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole;[6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]methyl methanesulfonate?
The InChIKey is LCGXKYXMURDFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S2.C22H19ClN2O2S/c1-32(26,27)29-15-17-7-8-19-14-20(10-9-18(19)13-17)23-25-24-22(30-23)16-31-12-11-28-21-5-3-2-4-6-21;23-14-16-6-7-18-13-19(9-8-17(18)12-16)22-25-24-21(27-22)15-28-11-10-26-20-4-2-1-3-5-20/h2-10,13-14H,11-12,15-16H2,1H3;1-9,12-13H,10-11,14-15H2.
What are the key properties of 2-[6-(chloromethyl)naphthalen-2-yl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole;[6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]methyl methanesulfonate?
2-[6-(chloromethyl)naphthalen-2-yl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole;[6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]methyl methanesulfonate has a molecular weight of 881.50 g/mol, XLogP of 10.62, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(chloromethyl)naphthalen-2-yl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole;[6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]methyl methanesulfonate is sourced from PubChem (CID 159308890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).