6-[4-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one

C22H28N4O5S — CID 110658870

About 6-[4-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one

6-[4-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one (PubChem CID 110658870) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is 6-[4-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 6-[4-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
• PubChem CID: 110658870
• Molecular Formula: C22H28N4O5S
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.18
• IUPAC Name: 6-[4-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
• SMILES: Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c(C)n1C(C)C
• InChI: InChI=1S/C22H28N4O5S/c1-14(2)26-15(3)11-18(16(26)4)20(27)13-24-7-9-25(10-8-24)32(29,30)17-5-6-19-21(12-17)31-22(28)23-19/h5-6,11-12,14H,7-10,13H2,1-4H3,(H,23,28)
• InChIKey: KPKXZPPYKHWTLN-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 108.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?

The IUPAC name of 6-[4-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one (CID 110658870) is 6-[4-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one.

What is the SMILES notation for 6-[4-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?

The canonical SMILES for 6-[4-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one is Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c(C)n1C(C)C.

What is the InChIKey of 6-[4-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?

The InChIKey is KPKXZPPYKHWTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-14(2)26-15(3)11-18(16(26)4)20(27)13-24-7-9-25(10-8-24)32(29,30)17-5-6-19-21(12-17)31-22(28)23-19/h5-6,11-12,14H,7-10,13H2,1-4H3,(H,23,28).

What are the key properties of 6-[4-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?

6-[4-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one has a molecular weight of 460.56 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 110658870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).