[3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] cyclohexanecarboxylate

C24H29N3O3S — CID 57053955

IUPAC[3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] cyclohexanecarboxylate
SMILESCN1Sc2ccccc2C(OC(=O)C2CCCCC2)=C1c1nnc(C2CCCCC2)o1
InChIInChI=1S/C24H29N3O3S/c1-27-20(23-26-25-22(30-23)16-10-4-2-5-11-16)21(18-14-8-9-15-19(18)31-27)29-24(28)17-12-6-3-7-13-17/h8-9,14-17H,2-7,10-13H2,1H3
InChIKeyIJSWADREESINBR-UHFFFAOYSA-N
MW439.58 g/mol
LogP6.02
Rot. Bonds4

About [3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] cyclohexanecarboxylate

[3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] cyclohexanecarboxylate (PubChem CID 57053955) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is [3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] cyclohexanecarboxylate
PubChem CID57053955
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name[3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] cyclohexanecarboxylate
SMILESCN1Sc2ccccc2C(OC(=O)C2CCCCC2)=C1c1nnc(C2CCCCC2)o1
InChIInChI=1S/C24H29N3O3S/c1-27-20(23-26-25-22(30-23)16-10-4-2-5-11-16)21(18-14-8-9-15-19(18)31-27)29-24(28)17-12-6-3-7-13-17/h8-9,14-17H,2-7,10-13H2,1H3
InChIKeyIJSWADREESINBR-UHFFFAOYSA-N
XLogP6.02
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] cyclohexanecarboxylate?
The IUPAC name of [3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] cyclohexanecarboxylate (CID 57053955) is [3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] cyclohexanecarboxylate.
What is the SMILES notation for [3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] cyclohexanecarboxylate?
The canonical SMILES for [3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] cyclohexanecarboxylate is CN1Sc2ccccc2C(OC(=O)C2CCCCC2)=C1c1nnc(C2CCCCC2)o1.
What is the InChIKey of [3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] cyclohexanecarboxylate?
The InChIKey is IJSWADREESINBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-27-20(23-26-25-22(30-23)16-10-4-2-5-11-16)21(18-14-8-9-15-19(18)31-27)29-24(28)17-12-6-3-7-13-17/h8-9,14-17H,2-7,10-13H2,1H3.
What are the key properties of [3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] cyclohexanecarboxylate?
[3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] cyclohexanecarboxylate has a molecular weight of 439.58 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] cyclohexanecarboxylate is sourced from PubChem (CID 57053955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).