3-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea

C17H19N5O4 — CID 122563434

IUPAC3-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
SMILESCN(Cc1noc2c1CCCC2)C(=O)NCc1noc(-c2ccco2)n1
InChIInChI=1S/C17H19N5O4/c1-22(10-12-11-5-2-3-6-13(11)25-20-12)17(23)18-9-15-19-16(26-21-15)14-7-4-8-24-14/h4,7-8H,2-3,5-6,9-10H2,1H3,(H,18,23)
InChIKeyZHGUQFIBAODJPE-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.54
Rot. Bonds5

About 3-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea

3-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea (PubChem CID 122563434) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is 3-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea.

Molecular Properties

Compound Name3-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
PubChem CID122563434
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Name3-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
SMILESCN(Cc1noc2c1CCCC2)C(=O)NCc1noc(-c2ccco2)n1
InChIInChI=1S/C17H19N5O4/c1-22(10-12-11-5-2-3-6-13(11)25-20-12)17(23)18-9-15-19-16(26-21-15)14-7-4-8-24-14/h4,7-8H,2-3,5-6,9-10H2,1H3,(H,18,23)
InChIKeyZHGUQFIBAODJPE-UHFFFAOYSA-N
XLogP2.54
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea?
The IUPAC name of 3-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea (CID 122563434) is 3-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea.
What is the SMILES notation for 3-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea?
The canonical SMILES for 3-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea is CN(Cc1noc2c1CCCC2)C(=O)NCc1noc(-c2ccco2)n1.
What is the InChIKey of 3-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea?
The InChIKey is ZHGUQFIBAODJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-22(10-12-11-5-2-3-6-13(11)25-20-12)17(23)18-9-15-19-16(26-21-15)14-7-4-8-24-14/h4,7-8H,2-3,5-6,9-10H2,1H3,(H,18,23).
What are the key properties of 3-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea?
3-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea has a molecular weight of 357.37 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea is sourced from PubChem (CID 122563434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).