2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone

C23H32N4O4S — CID 55682223

About 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone

2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone (PubChem CID 55682223) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
• PubChem CID: 55682223
• Molecular Formula: C23H32N4O4S
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.21
• IUPAC Name: 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
• SMILES: CCc1ccc(CN(CC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)C2CC2)cc1
• InChI: InChI=1S/C23H32N4O4S/c1-4-19-5-7-20(8-6-19)15-26(21-9-10-21)16-22(28)25-11-13-27(14-12-25)32(29,30)23-17(2)24-31-18(23)3/h5-8,21H,4,9-16H2,1-3H3
• InChIKey: NWAPJQHRFRHVDH-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 86.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone (CID 55682223) is 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone is CCc1ccc(CN(CC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)C2CC2)cc1.

What is the InChIKey of 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone?

The InChIKey is NWAPJQHRFRHVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-4-19-5-7-20(8-6-19)15-26(21-9-10-21)16-22(28)25-11-13-27(14-12-25)32(29,30)23-17(2)24-31-18(23)3/h5-8,21H,4,9-16H2,1-3H3.

What are the key properties of 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone?

2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone has a molecular weight of 460.60 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55682223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).