(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate

C15H17N3O7S — CID 55312161

IUPAC(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
SMILESCc1nnc(COC(=O)CNS(=O)(=O)c2ccc3c(c2)OCCCO3)o1
InChIInChI=1S/C15H17N3O7S/c1-10-17-18-14(25-10)9-24-15(19)8-16-26(20,21)11-3-4-12-13(7-11)23-6-2-5-22-12/h3-4,7,16H,2,5-6,8-9H2,1H3
InChIKeyXWDZRRBAQQGVMU-UHFFFAOYSA-N
MW383.38 g/mol
LogP0.56
Rot. Bonds6

About (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate

(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate (PubChem CID 55312161) has the molecular formula C15H17N3O7S and a molecular weight of 383.38 g/mol. Its IUPAC name is (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate.

Molecular Properties

Compound Name(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
PubChem CID55312161
Molecular FormulaC15H17N3O7S
Molecular Weight383.38 g/mol
Exact Mass383.08
IUPAC Name(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
SMILESCc1nnc(COC(=O)CNS(=O)(=O)c2ccc3c(c2)OCCCO3)o1
InChIInChI=1S/C15H17N3O7S/c1-10-17-18-14(25-10)9-24-15(19)8-16-26(20,21)11-3-4-12-13(7-11)23-6-2-5-22-12/h3-4,7,16H,2,5-6,8-9H2,1H3
InChIKeyXWDZRRBAQQGVMU-UHFFFAOYSA-N
XLogP0.56
TPSA129.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
The IUPAC name of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate (CID 55312161) is (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate.
What is the SMILES notation for (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
The canonical SMILES for (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate is Cc1nnc(COC(=O)CNS(=O)(=O)c2ccc3c(c2)OCCCO3)o1.
What is the InChIKey of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
The InChIKey is XWDZRRBAQQGVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O7S/c1-10-17-18-14(25-10)9-24-15(19)8-16-26(20,21)11-3-4-12-13(7-11)23-6-2-5-22-12/h3-4,7,16H,2,5-6,8-9H2,1H3.
What are the key properties of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate has a molecular weight of 383.38 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate is sourced from PubChem (CID 55312161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).