3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-(benzenesulfonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C27H33N5O5S — CID 5001524

About 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-(benzenesulfonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-(benzenesulfonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 5001524) has the molecular formula C27H33N5O5S and a molecular weight of 539.66 g/mol. Its IUPAC name is 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-(benzenesulfonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-(benzenesulfonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 5001524
• Molecular Formula: C27H33N5O5S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.22
• IUPAC Name: 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-(benzenesulfonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: CC(=O)N1CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)CC1
• InChI: InChI=1S/C27H33N5O5S/c1-22(33)28-16-18-29(19-17-28)25(34)20-30-21-32(23-8-4-2-5-9-23)27(26(30)35)12-14-31(15-13-27)38(36,37)24-10-6-3-7-11-24/h2-11H,12-21H2,1H3
• InChIKey: ARRWJGDGWZWIQO-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 101.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-(benzenesulfonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-(benzenesulfonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 5001524) is 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-(benzenesulfonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-(benzenesulfonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-(benzenesulfonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CC(=O)N1CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)CC1.

What is the InChIKey of 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-(benzenesulfonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is ARRWJGDGWZWIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5S/c1-22(33)28-16-18-29(19-17-28)25(34)20-30-21-32(23-8-4-2-5-9-23)27(26(30)35)12-14-31(15-13-27)38(36,37)24-10-6-3-7-11-24/h2-11H,12-21H2,1H3.

What are the key properties of 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-(benzenesulfonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-(benzenesulfonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 539.66 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-(benzenesulfonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 5001524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).