2-[butyl-[(3,5-difluorophenyl)methyl]amino]-1-[(2S)-2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]ethanone

C22H25ClF2N2OS — CID 93116729

About 2-[butyl-[(3,5-difluorophenyl)methyl]amino]-1-[(2S)-2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]ethanone

2-[butyl-[(3,5-difluorophenyl)methyl]amino]-1-[(2S)-2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]ethanone (PubChem CID 93116729) has the molecular formula C22H25ClF2N2OS and a molecular weight of 438.97 g/mol. Its IUPAC name is 2-[butyl-[(3,5-difluorophenyl)methyl]amino]-1-[(2S)-2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[butyl-[(3,5-difluorophenyl)methyl]amino]-1-[(2S)-2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]ethanone
• PubChem CID: 93116729
• Molecular Formula: C22H25ClF2N2OS
• Molecular Weight: 438.97 g/mol
• Exact Mass: 438.13
• IUPAC Name: 2-[butyl-[(3,5-difluorophenyl)methyl]amino]-1-[(2S)-2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]ethanone
• SMILES: CCCCN(CC(=O)N1CCS[C@H]1c1ccccc1Cl)Cc1cc(F)cc(F)c1
• InChI: InChI=1S/C22H25ClF2N2OS/c1-2-3-8-26(14-16-11-17(24)13-18(25)12-16)15-21(28)27-9-10-29-22(27)19-6-4-5-7-20(19)23/h4-7,11-13,22H,2-3,8-10,14-15H2,1H3/t22-/m0/s1
• InChIKey: MMNCERGMCAPLTP-QFIPXVFZSA-N
• XLogP: 5.49
• TPSA: 23.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.97
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[(3,5-difluorophenyl)methyl]amino]-1-[(2S)-2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]ethanone?

The IUPAC name of 2-[butyl-[(3,5-difluorophenyl)methyl]amino]-1-[(2S)-2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]ethanone (CID 93116729) is 2-[butyl-[(3,5-difluorophenyl)methyl]amino]-1-[(2S)-2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]ethanone.

What is the SMILES notation for 2-[butyl-[(3,5-difluorophenyl)methyl]amino]-1-[(2S)-2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]ethanone?

The canonical SMILES for 2-[butyl-[(3,5-difluorophenyl)methyl]amino]-1-[(2S)-2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]ethanone is CCCCN(CC(=O)N1CCS[C@H]1c1ccccc1Cl)Cc1cc(F)cc(F)c1.

What is the InChIKey of 2-[butyl-[(3,5-difluorophenyl)methyl]amino]-1-[(2S)-2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]ethanone?

The InChIKey is MMNCERGMCAPLTP-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25ClF2N2OS/c1-2-3-8-26(14-16-11-17(24)13-18(25)12-16)15-21(28)27-9-10-29-22(27)19-6-4-5-7-20(19)23/h4-7,11-13,22H,2-3,8-10,14-15H2,1H3/t22-/m0/s1.

What are the key properties of 2-[butyl-[(3,5-difluorophenyl)methyl]amino]-1-[(2S)-2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]ethanone?

2-[butyl-[(3,5-difluorophenyl)methyl]amino]-1-[(2S)-2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]ethanone has a molecular weight of 438.97 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butyl-[(3,5-difluorophenyl)methyl]amino]-1-[(2S)-2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]ethanone is sourced from PubChem (CID 93116729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).