(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate

C16H19N3O7S — CID 55322596

IUPAC(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
SMILESCc1nnc(COC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C16H19N3O7S/c1-11-18-19-15(26-11)10-25-16(20)3-2-6-17-27(21,22)12-4-5-13-14(9-12)24-8-7-23-13/h4-5,9,17H,2-3,6-8,10H2,1H3
InChIKeyMCSDLTTXKFCRDH-UHFFFAOYSA-N
MW397.41 g/mol
LogP0.95
Rot. Bonds8

About (5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate

(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate (PubChem CID 55322596) has the molecular formula C16H19N3O7S and a molecular weight of 397.41 g/mol. Its IUPAC name is (5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate.

Molecular Properties

Compound Name(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
PubChem CID55322596
Molecular FormulaC16H19N3O7S
Molecular Weight397.41 g/mol
Exact Mass397.09
IUPAC Name(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
SMILESCc1nnc(COC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C16H19N3O7S/c1-11-18-19-15(26-11)10-25-16(20)3-2-6-17-27(21,22)12-4-5-13-14(9-12)24-8-7-23-13/h4-5,9,17H,2-3,6-8,10H2,1H3
InChIKeyMCSDLTTXKFCRDH-UHFFFAOYSA-N
XLogP0.95
TPSA129.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 (5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The IUPAC name of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate (CID 55322596) is (5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate.
What is the SMILES notation for (5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The canonical SMILES for (5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate is Cc1nnc(COC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCO3)o1.
What is the InChIKey of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The InChIKey is MCSDLTTXKFCRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O7S/c1-11-18-19-15(26-11)10-25-16(20)3-2-6-17-27(21,22)12-4-5-13-14(9-12)24-8-7-23-13/h4-5,9,17H,2-3,6-8,10H2,1H3.
What are the key properties of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate has a molecular weight of 397.41 g/mol, XLogP of 0.95, 8 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 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate is sourced from PubChem (CID 55322596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).