N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzamide

C25H21N3O4S — CID 3264990

About N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzamide (PubChem CID 3264990) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzamide
• PubChem CID: 3264990
• Molecular Formula: C25H21N3O4S
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.13
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1Oc1nc(Cc2ccccc2)ns1
• InChI: InChI=1S/C25H21N3O4S/c1-16-7-9-19(24(29)26-14-18-8-10-20-22(11-18)31-15-30-20)13-21(16)32-25-27-23(28-33-25)12-17-5-3-2-4-6-17/h2-11,13H,12,14-15H2,1H3,(H,26,29)
• InChIKey: QDRIKBRXJDWVPD-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 82.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzamide (CID 3264990) is N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzamide is Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1Oc1nc(Cc2ccccc2)ns1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzamide?

The InChIKey is QDRIKBRXJDWVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-16-7-9-19(24(29)26-14-18-8-10-20-22(11-18)31-15-30-20)13-21(16)32-25-27-23(28-33-25)12-17-5-3-2-4-6-17/h2-11,13H,12,14-15H2,1H3,(H,26,29).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzamide?

N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzamide has a molecular weight of 459.53 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzamide is sourced from PubChem (CID 3264990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).