2-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone

C23H29FN2OS — CID 7495110

IUPAC2-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
SMILESCc1ccc(C)c(CN(CC(=O)N2CCS[C@H]2c2ccc(F)cc2)C(C)C)c1
InChIInChI=1S/C23H29FN2OS/c1-16(2)25(14-20-13-17(3)5-6-18(20)4)15-22(27)26-11-12-28-23(26)19-7-9-21(24)10-8-19/h5-10,13,16,23H,11-12,14-15H2,1-4H3/t23-/m0/s1
InChIKeyGKPYUZLNTBYWLM-QHCPKHFHSA-N
MW400.56 g/mol
LogP4.93
Rot. Bonds6

About 2-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone

2-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone (PubChem CID 7495110) has the molecular formula C23H29FN2OS and a molecular weight of 400.56 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
PubChem CID7495110
Molecular FormulaC23H29FN2OS
Molecular Weight400.56 g/mol
Exact Mass400.20
IUPAC Name2-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
SMILESCc1ccc(C)c(CN(CC(=O)N2CCS[C@H]2c2ccc(F)cc2)C(C)C)c1
InChIInChI=1S/C23H29FN2OS/c1-16(2)25(14-20-13-17(3)5-6-18(20)4)15-22(27)26-11-12-28-23(26)19-7-9-21(24)10-8-19/h5-10,13,16,23H,11-12,14-15H2,1-4H3/t23-/m0/s1
InChIKeyGKPYUZLNTBYWLM-QHCPKHFHSA-N
XLogP4.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,5-dimethylphenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium
CID 7495109
1-[2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-[methyl-[(2-methylphenyl)methyl]amino]ethanone
CID 42796952
ethyl (2S)-2-[butyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propanoate
CID 7361479
2-[butyl-[(4-fluorophenyl)methyl]amino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
CID 7431752
2-[(3-chlorophenyl)methyl-(2-methylpropyl)amino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
CID 7418911
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
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
[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-(2-methylphenyl)methanone
CID 7283655
(2S)-N-(2,3-dimethylphenyl)-2-(4-fluorophenyl)-1,3-thiazolidine-3-carboxamide
CID 7418716
N-(3-fluorophenyl)-2-(4-methylphenyl)-1,3-thiazolidine-3-carboxamide
CID 122330402

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone?
The IUPAC name of 2-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone (CID 7495110) is 2-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone is Cc1ccc(C)c(CN(CC(=O)N2CCS[C@H]2c2ccc(F)cc2)C(C)C)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone?
The InChIKey is GKPYUZLNTBYWLM-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H29FN2OS/c1-16(2)25(14-20-13-17(3)5-6-18(20)4)15-22(27)26-11-12-28-23(26)19-7-9-21(24)10-8-19/h5-10,13,16,23H,11-12,14-15H2,1-4H3/t23-/m0/s1.
What are the key properties of 2-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone?
2-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone has a molecular weight of 400.56 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone is sourced from PubChem (CID 7495110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).