[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone

C25H29F3N6O5S — CID 11527132

About [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone

[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone (PubChem CID 11527132) has the molecular formula C25H29F3N6O5S and a molecular weight of 582.61 g/mol. Its IUPAC name is [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone
• PubChem CID: 11527132
• Molecular Formula: C25H29F3N6O5S
• Molecular Weight: 582.61 g/mol
• Exact Mass: 582.19
• IUPAC Name: [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone
• SMILES: COc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)N4CCCC4)CC3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
• InChI: InChI=1S/C25H29F3N6O5S/c1-15(29)22-21(24(35)32-11-13-34(14-12-32)40(36,37)33-9-3-4-10-33)31-23(39-22)17-5-7-18(38-2)20-16(17)6-8-19(30-20)25(26,27)28/h5-8,15H,3-4,9-14,29H2,1-2H3/t15-/m0/s1
• InChIKey: YQDFAFCSCMCSAT-HNNXBMFYSA-N
• XLogP: 3.04
• TPSA: 135.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.61
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone?

The IUPAC name of [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone (CID 11527132) is [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone.

What is the SMILES notation for [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone?

The canonical SMILES for [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone is COc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)N4CCCC4)CC3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12.

What is the InChIKey of [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone?

The InChIKey is YQDFAFCSCMCSAT-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H29F3N6O5S/c1-15(29)22-21(24(35)32-11-13-34(14-12-32)40(36,37)33-9-3-4-10-33)31-23(39-22)17-5-7-18(38-2)20-16(17)6-8-19(30-20)25(26,27)28/h5-8,15H,3-4,9-14,29H2,1-2H3/t15-/m0/s1.

What are the key properties of [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone?

[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone has a molecular weight of 582.61 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 11527132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).