bis[2-[[5-[4-[5-(dimethylamino)pentylcarbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenyl] oxalate

C52H64N10O8S2 — CID 91098135

IUPACbis[2-[[5-[4-[5-(dimethylamino)pentylcarbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenyl] oxalate
SMILESCCSC(c1nnc(-c2ccc(NC(=O)NCCCCCN(C)C)cc2)o1)c1ccccc1OC(=O)C(=O)Oc1ccccc1C(SCC)c1nnc(-c2ccc(NC(=O)NCCCCCN(C)C)cc2)o1
InChIInChI=1S/C52H64N10O8S2/c1-7-71-43(47-59-57-45(69-47)35-23-27-37(28-24-35)55-51(65)53-31-15-9-17-33-61(3)4)39-19-11-13-21-41(39)67-49(63)50(64)68-42-22-14-12-20-40(42)44(72-8-2)48-60-58-46(70-48)36-25-29-38(30-26-36)56-52(66)54-32-16-10-18-34-62(5)6/h11-14,19-30,43-44H,7-10,15-18,31-34H2,1-6H3,(H2,53,55,65)(H2,54,56,66)
InChIKeyUCDANDUQNAXCTG-UHFFFAOYSA-N
MW1021.28 g/mol
LogP9.69
Rot. Bonds26

About bis[2-[[5-[4-[5-(dimethylamino)pentylcarbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenyl] oxalate

bis[2-[[5-[4-[5-(dimethylamino)pentylcarbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenyl] oxalate (PubChem CID 91098135) has the molecular formula C52H64N10O8S2 and a molecular weight of 1021.28 g/mol. Its IUPAC name is bis[2-[[5-[4-[5-(dimethylamino)pentylcarbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenyl] oxalate.

Molecular Properties

Compound Namebis[2-[[5-[4-[5-(dimethylamino)pentylcarbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenyl] oxalate
PubChem CID91098135
Molecular FormulaC52H64N10O8S2
Molecular Weight1021.28 g/mol
Exact Mass1020.44
IUPAC Namebis[2-[[5-[4-[5-(dimethylamino)pentylcarbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenyl] oxalate
SMILESCCSC(c1nnc(-c2ccc(NC(=O)NCCCCCN(C)C)cc2)o1)c1ccccc1OC(=O)C(=O)Oc1ccccc1C(SCC)c1nnc(-c2ccc(NC(=O)NCCCCCN(C)C)cc2)o1
InChIInChI=1S/C52H64N10O8S2/c1-7-71-43(47-59-57-45(69-47)35-23-27-37(28-24-35)55-51(65)53-31-15-9-17-33-61(3)4)39-19-11-13-21-41(39)67-49(63)50(64)68-42-22-14-12-20-40(42)44(72-8-2)48-60-58-46(70-48)36-25-29-38(30-26-36)56-52(66)54-32-16-10-18-34-62(5)6/h11-14,19-30,43-44H,7-10,15-18,31-34H2,1-6H3,(H2,53,55,65)(H2,54,56,66)
InChIKeyUCDANDUQNAXCTG-UHFFFAOYSA-N
XLogP9.69
TPSA219.18 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.28
LogP ≤ 59.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze bis[2-[[5-[4-[5-(dimethylamino)pentylcarbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenyl] oxalate with MolForge

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Related Compounds

N-[3-(dimethylamino)propyl]-2-[5-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 90785555
1-[3-(dimethylamino)propyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea
CID 10366764
1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea
CID 47103513
1-[2-(dimethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea;hydrochloride
CID 21108482
1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139956196
1-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea
CID 91091328
1-dodecyl-3-phenylurea
CID 3697946
1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 111618292
1-[3-(dimethylamino)propyl]-3-(4-propan-2-yloxyphenyl)urea
CID 108988372
1-[2-(diethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea
CID 10050361
[4-[3-(dimethylamino)propylcarbamoylamino]phenyl] ethyl carbonate
CID 108865603
3-[4-[5-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,2-oxazole-5-carbaldehyde
CID 91248560

Frequently Asked Questions

What is the IUPAC name of bis[2-[[5-[4-[5-(dimethylamino)pentylcarbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenyl] oxalate?
The IUPAC name of bis[2-[[5-[4-[5-(dimethylamino)pentylcarbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenyl] oxalate (CID 91098135) is bis[2-[[5-[4-[5-(dimethylamino)pentylcarbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenyl] oxalate.
What is the SMILES notation for bis[2-[[5-[4-[5-(dimethylamino)pentylcarbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenyl] oxalate?
The canonical SMILES for bis[2-[[5-[4-[5-(dimethylamino)pentylcarbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenyl] oxalate is CCSC(c1nnc(-c2ccc(NC(=O)NCCCCCN(C)C)cc2)o1)c1ccccc1OC(=O)C(=O)Oc1ccccc1C(SCC)c1nnc(-c2ccc(NC(=O)NCCCCCN(C)C)cc2)o1.
What is the InChIKey of bis[2-[[5-[4-[5-(dimethylamino)pentylcarbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenyl] oxalate?
The InChIKey is UCDANDUQNAXCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64N10O8S2/c1-7-71-43(47-59-57-45(69-47)35-23-27-37(28-24-35)55-51(65)53-31-15-9-17-33-61(3)4)39-19-11-13-21-41(39)67-49(63)50(64)68-42-22-14-12-20-40(42)44(72-8-2)48-60-58-46(70-48)36-25-29-38(30-26-36)56-52(66)54-32-16-10-18-34-62(5)6/h11-14,19-30,43-44H,7-10,15-18,31-34H2,1-6H3,(H2,53,55,65)(H2,54,56,66).
What are the key properties of bis[2-[[5-[4-[5-(dimethylamino)pentylcarbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenyl] oxalate?
bis[2-[[5-[4-[5-(dimethylamino)pentylcarbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenyl] oxalate has a molecular weight of 1021.28 g/mol, XLogP of 9.69, 26 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[[5-[4-[5-(dimethylamino)pentylcarbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenyl] oxalate is sourced from PubChem (CID 91098135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).