[3-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl] formate

C24H26Cl2N4O5S2 — CID 121311807

IUPAC[3-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl] formate
SMILESCC(C)NS(=O)(=O)c1ccc(-c2sc(-c3nnc(C4CC(OC=O)C4)o3)nc2CC2CCC2)c(Cl)c1Cl
InChIInChI=1S/C24H26Cl2N4O5S2/c1-12(2)30-37(32,33)18-7-6-16(19(25)20(18)26)21-17(8-13-4-3-5-13)27-24(36-21)23-29-28-22(35-23)14-9-15(10-14)34-11-31/h6-7,11-15,30H,3-5,8-10H2,1-2H3
InChIKeyDBSNGSARKOYYIL-UHFFFAOYSA-N
MW585.54 g/mol
LogP5.62
Rot. Bonds10

About [3-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl] formate

[3-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl] formate (PubChem CID 121311807) has the molecular formula C24H26Cl2N4O5S2 and a molecular weight of 585.54 g/mol. Its IUPAC name is [3-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl] formate.

Molecular Properties

Compound Name[3-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl] formate
PubChem CID121311807
Molecular FormulaC24H26Cl2N4O5S2
Molecular Weight585.54 g/mol
Exact Mass584.07
IUPAC Name[3-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl] formate
SMILESCC(C)NS(=O)(=O)c1ccc(-c2sc(-c3nnc(C4CC(OC=O)C4)o3)nc2CC2CCC2)c(Cl)c1Cl
InChIInChI=1S/C24H26Cl2N4O5S2/c1-12(2)30-37(32,33)18-7-6-16(19(25)20(18)26)21-17(8-13-4-3-5-13)27-24(36-21)23-29-28-22(35-23)14-9-15(10-14)34-11-31/h6-7,11-15,30H,3-5,8-10H2,1-2H3
InChIKeyDBSNGSARKOYYIL-UHFFFAOYSA-N
XLogP5.62
TPSA124.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.54
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl] formate?
The IUPAC name of [3-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl] formate (CID 121311807) is [3-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl] formate.
What is the SMILES notation for [3-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl] formate?
The canonical SMILES for [3-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl] formate is CC(C)NS(=O)(=O)c1ccc(-c2sc(-c3nnc(C4CC(OC=O)C4)o3)nc2CC2CCC2)c(Cl)c1Cl.
What is the InChIKey of [3-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl] formate?
The InChIKey is DBSNGSARKOYYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O5S2/c1-12(2)30-37(32,33)18-7-6-16(19(25)20(18)26)21-17(8-13-4-3-5-13)27-24(36-21)23-29-28-22(35-23)14-9-15(10-14)34-11-31/h6-7,11-15,30H,3-5,8-10H2,1-2H3.
What are the key properties of [3-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl] formate?
[3-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl] formate has a molecular weight of 585.54 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl] formate is sourced from PubChem (CID 121311807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).