6-[4-[4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

C24H32N6O5S — CID 91908966

About 6-[4-[4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

6-[4-[4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (PubChem CID 91908966) has the molecular formula C24H32N6O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is 6-[4-[4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 6-[4-[4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
• PubChem CID: 91908966
• Molecular Formula: C24H32N6O5S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.22
• IUPAC Name: 6-[4-[4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
• SMILES: CCn1cnnc1CC1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)CC1
• InChI: InChI=1S/C24H32N6O5S/c1-3-28-16-25-26-22(28)14-17-6-10-29(11-7-17)23(31)18-8-12-30(13-9-18)36(33,34)19-4-5-20-21(15-19)35-24(32)27(20)2/h4-5,15-18H,3,6-14H2,1-2H3
• InChIKey: SRBYNEVEBSAALI-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 123.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[4-[4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (CID 91908966) is 6-[4-[4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.

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

The canonical SMILES for 6-[4-[4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is CCn1cnnc1CC1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)CC1.

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

The InChIKey is SRBYNEVEBSAALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O5S/c1-3-28-16-25-26-22(28)14-17-6-10-29(11-7-17)23(31)18-8-12-30(13-9-18)36(33,34)19-4-5-20-21(15-19)35-24(32)27(20)2/h4-5,15-18H,3,6-14H2,1-2H3.

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

6-[4-[4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 516.62 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 91908966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).