[4-(2-methylsulfanylphenyl)phenyl] N-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]butyl]carbamate

C27H27N3O3S — CID 91007572

IUPAC[4-(2-methylsulfanylphenyl)phenyl] N-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]butyl]carbamate
SMILESCSc1ccccc1-c1ccc(OC(=O)NCCCCc2cccc(-c3noc(C)n3)c2)cc1
InChIInChI=1S/C27H27N3O3S/c1-19-29-26(30-33-19)22-10-7-9-20(18-22)8-5-6-17-28-27(31)32-23-15-13-21(14-16-23)24-11-3-4-12-25(24)34-2/h3-4,7,9-16,18H,5-6,8,17H2,1-2H3,(H,28,31)
InChIKeyYIFGSBIESJRINV-UHFFFAOYSA-N
MW473.60 g/mol
LogP6.55
Rot. Bonds9

About [4-(2-methylsulfanylphenyl)phenyl] N-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]butyl]carbamate

[4-(2-methylsulfanylphenyl)phenyl] N-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]butyl]carbamate (PubChem CID 91007572) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is [4-(2-methylsulfanylphenyl)phenyl] N-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]butyl]carbamate.

Molecular Properties

Compound Name[4-(2-methylsulfanylphenyl)phenyl] N-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]butyl]carbamate
PubChem CID91007572
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name[4-(2-methylsulfanylphenyl)phenyl] N-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]butyl]carbamate
SMILESCSc1ccccc1-c1ccc(OC(=O)NCCCCc2cccc(-c3noc(C)n3)c2)cc1
InChIInChI=1S/C27H27N3O3S/c1-19-29-26(30-33-19)22-10-7-9-20(18-22)8-5-6-17-28-27(31)32-23-15-13-21(14-16-23)24-11-3-4-12-25(24)34-2/h3-4,7,9-16,18H,5-6,8,17H2,1-2H3,(H,28,31)
InChIKeyYIFGSBIESJRINV-UHFFFAOYSA-N
XLogP6.55
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methylsulfanylphenyl)phenyl] N-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]butyl]carbamate?
The IUPAC name of [4-(2-methylsulfanylphenyl)phenyl] N-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]butyl]carbamate (CID 91007572) is [4-(2-methylsulfanylphenyl)phenyl] N-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]butyl]carbamate.
What is the SMILES notation for [4-(2-methylsulfanylphenyl)phenyl] N-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]butyl]carbamate?
The canonical SMILES for [4-(2-methylsulfanylphenyl)phenyl] N-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]butyl]carbamate is CSc1ccccc1-c1ccc(OC(=O)NCCCCc2cccc(-c3noc(C)n3)c2)cc1.
What is the InChIKey of [4-(2-methylsulfanylphenyl)phenyl] N-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]butyl]carbamate?
The InChIKey is YIFGSBIESJRINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-19-29-26(30-33-19)22-10-7-9-20(18-22)8-5-6-17-28-27(31)32-23-15-13-21(14-16-23)24-11-3-4-12-25(24)34-2/h3-4,7,9-16,18H,5-6,8,17H2,1-2H3,(H,28,31).
What are the key properties of [4-(2-methylsulfanylphenyl)phenyl] N-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]butyl]carbamate?
[4-(2-methylsulfanylphenyl)phenyl] N-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]butyl]carbamate has a molecular weight of 473.60 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylsulfanylphenyl)phenyl] N-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]butyl]carbamate is sourced from PubChem (CID 91007572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).