3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-one

C17H18N4O6S — CID 53006821

IUPAC3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(S(=O)(=O)N3CCOCC3)ccc2n1Cc1noc(C2CC2)n1
InChIInChI=1S/C17H18N4O6S/c22-17-21(10-15-18-16(27-19-15)11-1-2-11)13-4-3-12(9-14(13)26-17)28(23,24)20-5-7-25-8-6-20/h3-4,9,11H,1-2,5-8,10H2
InChIKeyPFDQNACRJIFVAN-UHFFFAOYSA-N
MW406.42 g/mol
LogP0.92
Rot. Bonds5

About 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-one

3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-one (PubChem CID 53006821) has the molecular formula C17H18N4O6S and a molecular weight of 406.42 g/mol. Its IUPAC name is 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-one
PubChem CID53006821
Molecular FormulaC17H18N4O6S
Molecular Weight406.42 g/mol
Exact Mass406.09
IUPAC Name3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(S(=O)(=O)N3CCOCC3)ccc2n1Cc1noc(C2CC2)n1
InChIInChI=1S/C17H18N4O6S/c22-17-21(10-15-18-16(27-19-15)11-1-2-11)13-4-3-12(9-14(13)26-17)28(23,24)20-5-7-25-8-6-20/h3-4,9,11H,1-2,5-8,10H2
InChIKeyPFDQNACRJIFVAN-UHFFFAOYSA-N
XLogP0.92
TPSA120.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-one (CID 53006821) is 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-one is O=c1oc2cc(S(=O)(=O)N3CCOCC3)ccc2n1Cc1noc(C2CC2)n1.
What is the InChIKey of 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-one?
The InChIKey is PFDQNACRJIFVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O6S/c22-17-21(10-15-18-16(27-19-15)11-1-2-11)13-4-3-12(9-14(13)26-17)28(23,24)20-5-7-25-8-6-20/h3-4,9,11H,1-2,5-8,10H2.
What are the key properties of 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-one?
3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-one has a molecular weight of 406.42 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 53006821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).