6-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzoxazol-2-one

C23H25N5O5S — CID 100890652

About 6-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzoxazol-2-one

6-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzoxazol-2-one (PubChem CID 100890652) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is 6-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 6-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzoxazol-2-one
• PubChem CID: 100890652
• Molecular Formula: C23H25N5O5S
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.16
• IUPAC Name: 6-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzoxazol-2-one
• SMILES: Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4Cc3noc(C)n3)C[C@H]2C)c1
• InChI: InChI=1S/C23H25N5O5S/c1-15-5-4-6-18(11-15)27-10-9-26(13-16(27)2)34(30,31)19-7-8-20-21(12-19)32-23(29)28(20)14-22-24-17(3)33-25-22/h4-8,11-12,16H,9-10,13-14H2,1-3H3/t16-/m1/s1
• InChIKey: QYEOIPUJRGTTSF-MRXNPFEDSA-N
• XLogP: 2.54
• TPSA: 114.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzoxazol-2-one (CID 100890652) is 6-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzoxazol-2-one.

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

The canonical SMILES for 6-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzoxazol-2-one is Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4Cc3noc(C)n3)C[C@H]2C)c1.

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

The InChIKey is QYEOIPUJRGTTSF-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25N5O5S/c1-15-5-4-6-18(11-15)27-10-9-26(13-16(27)2)34(30,31)19-7-8-20-21(12-19)32-23(29)28(20)14-22-24-17(3)33-25-22/h4-8,11-12,16H,9-10,13-14H2,1-3H3/t16-/m1/s1.

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

6-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 483.55 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 100890652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).