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

C17H21N3O7S — CID 47822379

IUPAC1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
SMILESCc1nnc(C(C)OC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C17H21N3O7S/c1-11(17-20-19-12(2)27-17)26-16(21)4-3-7-18-28(22,23)13-5-6-14-15(10-13)25-9-8-24-14/h5-6,10-11,18H,3-4,7-9H2,1-2H3
InChIKeyRSYFCOJQWWRLCZ-UHFFFAOYSA-N
MW411.44 g/mol
LogP1.51
Rot. Bonds8

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

1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate (PubChem CID 47822379) has the molecular formula C17H21N3O7S and a molecular weight of 411.44 g/mol. Its IUPAC name is 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate.

Molecular Properties

Compound Name1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
PubChem CID47822379
Molecular FormulaC17H21N3O7S
Molecular Weight411.44 g/mol
Exact Mass411.11
IUPAC Name1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
SMILESCc1nnc(C(C)OC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C17H21N3O7S/c1-11(17-20-19-12(2)27-17)26-16(21)4-3-7-18-28(22,23)13-5-6-14-15(10-13)25-9-8-24-14/h5-6,10-11,18H,3-4,7-9H2,1-2H3
InChIKeyRSYFCOJQWWRLCZ-UHFFFAOYSA-N
XLogP1.51
TPSA129.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.51
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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Related Compounds

N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 97009361
4-(2,3-Dihydro-1,4-benzodioxine-6-sulfonyl)-2-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]morpholine
CID 128995984
[(2S)-1-amino-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 8254409
[(2R)-1-amino-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 8254416
N-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]benzenesulfonamide
CID 45913179
1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 47821487
N-[2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]benzenesulfonamide
CID 51963218
N-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]benzenesulfonamide
CID 51963219
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55312161
(5-Methyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55322596
(5-methyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928356
1-(5-Methyl-1,3,4-oxadiazol-2-yl)ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 56177954

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The IUPAC name of 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate (CID 47822379) is 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate.
What is the SMILES notation for 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The canonical SMILES for 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate is Cc1nnc(C(C)OC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCO3)o1.
What is the InChIKey of 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The InChIKey is RSYFCOJQWWRLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O7S/c1-11(17-20-19-12(2)27-17)26-16(21)4-3-7-18-28(22,23)13-5-6-14-15(10-13)25-9-8-24-14/h5-6,10-11,18H,3-4,7-9H2,1-2H3.
What are the key properties of 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate has a molecular weight of 411.44 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate is sourced from PubChem (CID 47822379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).