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

C16H13N3O4S — CID 86264861

IUPACN-[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1noc(-c2ccsc2NC(=O)C2COc3ccccc3O2)n1
InChIInChI=1S/C16H13N3O4S/c1-9-17-15(23-19-9)10-6-7-24-16(10)18-14(20)13-8-21-11-4-2-3-5-12(11)22-13/h2-7,13H,8H2,1H3,(H,18,20)
InChIKeyIXQJMDFYFTXSHO-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.89
Rot. Bonds3

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

N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 86264861) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID86264861
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC NameN-[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1noc(-c2ccsc2NC(=O)C2COc3ccccc3O2)n1
InChIInChI=1S/C16H13N3O4S/c1-9-17-15(23-19-9)10-6-7-24-16(10)18-14(20)13-8-21-11-4-2-3-5-12(11)22-13/h2-7,13H,8H2,1H3,(H,18,20)
InChIKeyIXQJMDFYFTXSHO-UHFFFAOYSA-N
XLogP2.89
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 86264861) is N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1noc(-c2ccsc2NC(=O)C2COc3ccccc3O2)n1.
What is the InChIKey of N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is IXQJMDFYFTXSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-9-17-15(23-19-9)10-6-7-24-16(10)18-14(20)13-8-21-11-4-2-3-5-12(11)22-13/h2-7,13H,8H2,1H3,(H,18,20).
What are the key properties of N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 343.36 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 86264861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).