N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-propan-2-yloxybenzamide

C16H17N3O5 — CID 4228398

IUPACN-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1
InChIInChI=1S/C16H17N3O5/c1-10(2)23-12-5-3-11(4-6-12)14(20)17-16-19-18-15(24-16)13-9-21-7-8-22-13/h3-6,9-10H,7-8H2,1-2H3,(H,17,19,20)
InChIKeyMDWANRGQQKBNSF-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.45
Rot. Bonds5

About N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-propan-2-yloxybenzamide

N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-propan-2-yloxybenzamide (PubChem CID 4228398) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-propan-2-yloxybenzamide
PubChem CID4228398
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC NameN-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1
InChIInChI=1S/C16H17N3O5/c1-10(2)23-12-5-3-11(4-6-12)14(20)17-16-19-18-15(24-16)13-9-21-7-8-22-13/h3-6,9-10H,7-8H2,1-2H3,(H,17,19,20)
InChIKeyMDWANRGQQKBNSF-UHFFFAOYSA-N
XLogP2.45
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-propan-2-yloxybenzamide (CID 4228398) is N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1.
What is the InChIKey of N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-propan-2-yloxybenzamide?
The InChIKey is MDWANRGQQKBNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-10(2)23-12-5-3-11(4-6-12)14(20)17-16-19-18-15(24-16)13-9-21-7-8-22-13/h3-6,9-10H,7-8H2,1-2H3,(H,17,19,20).
What are the key properties of N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-propan-2-yloxybenzamide?
N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-propan-2-yloxybenzamide has a molecular weight of 331.33 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 4228398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).