3-methyl-6-[4-[3-(2-phenoxyethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one

C26H31N3O6S — CID 91909313

About 3-methyl-6-[4-[3-(2-phenoxyethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one

3-methyl-6-[4-[3-(2-phenoxyethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one (PubChem CID 91909313) has the molecular formula C26H31N3O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is 3-methyl-6-[4-[3-(2-phenoxyethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-methyl-6-[4-[3-(2-phenoxyethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
• PubChem CID: 91909313
• Molecular Formula: C26H31N3O6S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.19
• IUPAC Name: 3-methyl-6-[4-[3-(2-phenoxyethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
• SMILES: Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)N4CCC(CCOc5ccccc5)C4)CC3)ccc21
• InChI: InChI=1S/C26H31N3O6S/c1-27-23-8-7-22(17-24(23)35-26(27)31)36(32,33)29-14-10-20(11-15-29)25(30)28-13-9-19(18-28)12-16-34-21-5-3-2-4-6-21/h2-8,17,19-20H,9-16,18H2,1H3
• InChIKey: DQZIYDNRGUMTPR-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 102.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[4-[3-(2-phenoxyethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one?

The IUPAC name of 3-methyl-6-[4-[3-(2-phenoxyethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one (CID 91909313) is 3-methyl-6-[4-[3-(2-phenoxyethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-methyl-6-[4-[3-(2-phenoxyethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one?

The canonical SMILES for 3-methyl-6-[4-[3-(2-phenoxyethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)N4CCC(CCOc5ccccc5)C4)CC3)ccc21.

What is the InChIKey of 3-methyl-6-[4-[3-(2-phenoxyethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one?

The InChIKey is DQZIYDNRGUMTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6S/c1-27-23-8-7-22(17-24(23)35-26(27)31)36(32,33)29-14-10-20(11-15-29)25(30)28-13-9-19(18-28)12-16-34-21-5-3-2-4-6-21/h2-8,17,19-20H,9-16,18H2,1H3.

What are the key properties of 3-methyl-6-[4-[3-(2-phenoxyethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one?

3-methyl-6-[4-[3-(2-phenoxyethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one has a molecular weight of 513.62 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-6-[4-[3-(2-phenoxyethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 91909313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).