1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea

C22H18N4O4S — CID 90563905

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea (PubChem CID 90563905) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea
• PubChem CID: 90563905
• Molecular Formula: C22H18N4O4S
• Molecular Weight: 434.48 g/mol
• Exact Mass: 434.10
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea
• SMILES: O=C(NCc1ccc2c(c1)OCO2)Nc1ccccc1Cc1nc(-c2cccs2)no1
• InChI: InChI=1S/C22H18N4O4S/c27-22(23-12-14-7-8-17-18(10-14)29-13-28-17)24-16-5-2-1-4-15(16)11-20-25-21(26-30-20)19-6-3-9-31-19/h1-10H,11-13H2,(H2,23,24,27)
• InChIKey: NHYHEKQRQWQXDT-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 98.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.48
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea (CID 90563905) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea is O=C(NCc1ccc2c(c1)OCO2)Nc1ccccc1Cc1nc(-c2cccs2)no1.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea?

The InChIKey is NHYHEKQRQWQXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c27-22(23-12-14-7-8-17-18(10-14)29-13-28-17)24-16-5-2-1-4-15(16)11-20-25-21(26-30-20)19-6-3-9-31-19/h1-10H,11-13H2,(H2,23,24,27).

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea?

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea has a molecular weight of 434.48 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea is sourced from PubChem (CID 90563905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).