N-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C15H9Cl2N3O4S — CID 43972978

IUPACN-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nnc(-c2cc(Cl)sc2Cl)o1)C1COc2ccccc2O1
InChIInChI=1S/C15H9Cl2N3O4S/c16-11-5-7(12(17)25-11)14-19-20-15(24-14)18-13(21)10-6-22-8-3-1-2-4-9(8)23-10/h1-5,10H,6H2,(H,18,20,21)
InChIKeyVDSVYCQDJPFPPO-UHFFFAOYSA-N
MW398.23 g/mol
LogP3.88
Rot. Bonds3

About N-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 43972978) has the molecular formula C15H9Cl2N3O4S and a molecular weight of 398.23 g/mol. Its IUPAC name is N-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID43972978
Molecular FormulaC15H9Cl2N3O4S
Molecular Weight398.23 g/mol
Exact Mass396.97
IUPAC NameN-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nnc(-c2cc(Cl)sc2Cl)o1)C1COc2ccccc2O1
InChIInChI=1S/C15H9Cl2N3O4S/c16-11-5-7(12(17)25-11)14-19-20-15(24-14)18-13(21)10-6-22-8-3-1-2-4-9(8)23-10/h1-5,10H,6H2,(H,18,20,21)
InChIKeyVDSVYCQDJPFPPO-UHFFFAOYSA-N
XLogP3.88
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.23
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 43972978) is N-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1nnc(-c2cc(Cl)sc2Cl)o1)C1COc2ccccc2O1.
What is the InChIKey of N-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is VDSVYCQDJPFPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2N3O4S/c16-11-5-7(12(17)25-11)14-19-20-15(24-14)18-13(21)10-6-22-8-3-1-2-4-9(8)23-10/h1-5,10H,6H2,(H,18,20,21).
What are the key properties of N-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 398.23 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 43972978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).