N-(7-acetamido-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetamide

C18H18N6O5 — CID 1081754

IUPACN-(7-acetamido-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetamide
SMILESCC(=O)Nc1cc2c(cc1NC(=O)Cn1nnc(-c3ccc(C)o3)n1)OCCO2
InChIInChI=1S/C18H18N6O5/c1-10-3-4-14(29-10)18-21-23-24(22-18)9-17(26)20-13-8-16-15(27-5-6-28-16)7-12(13)19-11(2)25/h3-4,7-8H,5-6,9H2,1-2H3,(H,19,25)(H,20,26)
InChIKeyWHDLEVIPEHAYJQ-UHFFFAOYSA-N
MW398.38 g/mol
LogP1.61
Rot. Bonds5

About N-(7-acetamido-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetamide

N-(7-acetamido-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetamide (PubChem CID 1081754) has the molecular formula C18H18N6O5 and a molecular weight of 398.38 g/mol. Its IUPAC name is N-(7-acetamido-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(7-acetamido-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetamide
PubChem CID1081754
Molecular FormulaC18H18N6O5
Molecular Weight398.38 g/mol
Exact Mass398.13
IUPAC NameN-(7-acetamido-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetamide
SMILESCC(=O)Nc1cc2c(cc1NC(=O)Cn1nnc(-c3ccc(C)o3)n1)OCCO2
InChIInChI=1S/C18H18N6O5/c1-10-3-4-14(29-10)18-21-23-24(22-18)9-17(26)20-13-8-16-15(27-5-6-28-16)7-12(13)19-11(2)25/h3-4,7-8H,5-6,9H2,1-2H3,(H,19,25)(H,20,26)
InChIKeyWHDLEVIPEHAYJQ-UHFFFAOYSA-N
XLogP1.61
TPSA133.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(7-acetamido-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(7-acetamido-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetamide?
The IUPAC name of N-(7-acetamido-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetamide (CID 1081754) is N-(7-acetamido-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetamide.
What is the SMILES notation for N-(7-acetamido-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetamide?
The canonical SMILES for N-(7-acetamido-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetamide is CC(=O)Nc1cc2c(cc1NC(=O)Cn1nnc(-c3ccc(C)o3)n1)OCCO2.
What is the InChIKey of N-(7-acetamido-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetamide?
The InChIKey is WHDLEVIPEHAYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O5/c1-10-3-4-14(29-10)18-21-23-24(22-18)9-17(26)20-13-8-16-15(27-5-6-28-16)7-12(13)19-11(2)25/h3-4,7-8H,5-6,9H2,1-2H3,(H,19,25)(H,20,26).
What are the key properties of N-(7-acetamido-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetamide?
N-(7-acetamido-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetamide has a molecular weight of 398.38 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-acetamido-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetamide is sourced from PubChem (CID 1081754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).