2-[(3-chlorophenyl)methyl-(2-methylpropyl)amino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone

C22H26ClFN2OS — CID 7418911

IUPAC2-[(3-chlorophenyl)methyl-(2-methylpropyl)amino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
SMILESCC(C)CN(CC(=O)N1CCS[C@H]1c1ccc(F)cc1)Cc1cccc(Cl)c1
InChIInChI=1S/C22H26ClFN2OS/c1-16(2)13-25(14-17-4-3-5-19(23)12-17)15-21(27)26-10-11-28-22(26)18-6-8-20(24)9-7-18/h3-9,12,16,22H,10-11,13-15H2,1-2H3/t22-/m0/s1
InChIKeyMTYVTRSRQOWIQR-QFIPXVFZSA-N
MW420.98 g/mol
LogP5.21
Rot. Bonds7

About 2-[(3-chlorophenyl)methyl-(2-methylpropyl)amino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone

2-[(3-chlorophenyl)methyl-(2-methylpropyl)amino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone (PubChem CID 7418911) has the molecular formula C22H26ClFN2OS and a molecular weight of 420.98 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-(2-methylpropyl)amino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-(2-methylpropyl)amino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
PubChem CID7418911
Molecular FormulaC22H26ClFN2OS
Molecular Weight420.98 g/mol
Exact Mass420.14
IUPAC Name2-[(3-chlorophenyl)methyl-(2-methylpropyl)amino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
SMILESCC(C)CN(CC(=O)N1CCS[C@H]1c1ccc(F)cc1)Cc1cccc(Cl)c1
InChIInChI=1S/C22H26ClFN2OS/c1-16(2)13-25(14-17-4-3-5-19(23)12-17)15-21(27)26-10-11-28-22(26)18-6-8-20(24)9-7-18/h3-9,12,16,22H,10-11,13-15H2,1-2H3/t22-/m0/s1
InChIKeyMTYVTRSRQOWIQR-QFIPXVFZSA-N
XLogP5.21
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.98
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[butyl-[(4-fluorophenyl)methyl]amino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
CID 7431752
3-[[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-methylamino]methyl]benzonitrile
CID 7337396
3-[[[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-methylamino]methyl]benzonitrile
CID 7337394
2-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
CID 7495110
1-[2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-[methyl-[(2-methylphenyl)methyl]amino]ethanone
CID 42796952
1-[2-(3-chlorophenyl)-1,3-thiazolidin-3-yl]-2-phenylethanone
CID 42781088
benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]acetate
CID 93116698
2-chloro-1-[(2R)-2-(3-chlorophenyl)-1,3-thiazolidin-3-yl]ethanone
CID 7326995
2-[[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylamino]-N,N-bis(prop-2-enyl)acetamide
CID 7396428
2-[butyl-[(3,5-difluorophenyl)methyl]amino]-1-[(2S)-2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]ethanone
CID 93116729
1-[2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]octan-1-one
CID 4163378
1-[2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]nonan-1-one
CID 5237084

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-(2-methylpropyl)amino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone?
The IUPAC name of 2-[(3-chlorophenyl)methyl-(2-methylpropyl)amino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone (CID 7418911) is 2-[(3-chlorophenyl)methyl-(2-methylpropyl)amino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-(2-methylpropyl)amino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-(2-methylpropyl)amino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone is CC(C)CN(CC(=O)N1CCS[C@H]1c1ccc(F)cc1)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-(2-methylpropyl)amino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone?
The InChIKey is MTYVTRSRQOWIQR-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26ClFN2OS/c1-16(2)13-25(14-17-4-3-5-19(23)12-17)15-21(27)26-10-11-28-22(26)18-6-8-20(24)9-7-18/h3-9,12,16,22H,10-11,13-15H2,1-2H3/t22-/m0/s1.
What are the key properties of 2-[(3-chlorophenyl)methyl-(2-methylpropyl)amino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone?
2-[(3-chlorophenyl)methyl-(2-methylpropyl)amino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone has a molecular weight of 420.98 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-(2-methylpropyl)amino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone is sourced from PubChem (CID 7418911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).