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

C19H22N4O5S — CID 53075641

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

3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one (PubChem CID 53075641) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
• PubChem CID: 53075641
• Molecular Formula: C19H22N4O5S
• Molecular Weight: 418.48 g/mol
• Exact Mass: 418.13
• IUPAC Name: 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
• SMILES: CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3Cc2noc(C3CC3)n2)CC1
• InChI: InChI=1S/C19H22N4O5S/c1-12-6-8-22(9-7-12)29(25,26)14-4-5-15-16(10-14)27-19(24)23(15)11-17-20-18(28-21-17)13-2-3-13/h4-5,10,12-13H,2-3,6-9,11H2,1H3
• InChIKey: YWIVEZJJWDSEDW-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 111.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.48
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one?

The IUPAC name of 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one (CID 53075641) is 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one is CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3Cc2noc(C3CC3)n2)CC1.

What is the InChIKey of 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one?

The InChIKey is YWIVEZJJWDSEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-12-6-8-22(9-7-12)29(25,26)14-4-5-15-16(10-14)27-19(24)23(15)11-17-20-18(28-21-17)13-2-3-13/h4-5,10,12-13H,2-3,6-9,11H2,1H3.

What are the key properties of 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one?

3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one has a molecular weight of 418.48 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 53075641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).