1-[2-[[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;1-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid;1-[2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone

C96H92ClF3N8O7S4 — CID 158964723

IUPAC1-[2-[[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;1-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid;1-[2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1csc(CN(CCC(c2ccccc2)c2ccccc2)Cc2ccc(C)cc2)n1.CC(=O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3ccccc3)cc2)n1.CC(=O)c1csc(CN(Cc2ccc(F)cc2)Cc2cccc(Cl)c2)n1.COc1ccc(CN(Cc2ccc(F)cc2)Cc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C29H30N2OS.C27H25FN2O2S.C20H18ClFN2OS.C20H19FN2O3S/c1-22-13-15-24(16-14-22)19-31(20-29-30-28(21-33-29)23(2)32)18-17-27(25-9-5-3-6-10-25)26-11-7-4-8-12-26;1-20(31)26-19-33-27(29-26)17-30(15-21-7-11-24(28)12-8-21)16-22-9-13-25(14-10-22)32-18-23-5-3-2-4-6-23;1-14(25)19-13-26-20(23-19)12-24(10-15-5-7-18(22)8-6-15)11-16-3-2-4-17(21)9-16;1-26-17-8-4-15(5-9-17)11-23(10-14-2-6-16(21)7-3-14)12-19-22-18(13-27-19)20(24)25/h3-16,21,27H,17-20H2,1-2H3;2-14,19H,15-18H2,1H3;2-9,13H,10-12H2,1H3;2-9,13H,10-12H2,1H3,(H,24,25)
InChIKeyJNBAEWHJDSGRJK-UHFFFAOYSA-N
MW1690.56 g/mol
LogP22.68
Rot. Bonds35

About 1-[2-[[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;1-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid;1-[2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone

1-[2-[[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;1-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid;1-[2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone (PubChem CID 158964723) has the molecular formula C96H92ClF3N8O7S4 and a molecular weight of 1690.56 g/mol. Its IUPAC name is 1-[2-[[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;1-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid;1-[2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;1-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid;1-[2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone
PubChem CID158964723
Molecular FormulaC96H92ClF3N8O7S4
Molecular Weight1690.56 g/mol
Exact Mass1688.56
IUPAC Name1-[2-[[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;1-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid;1-[2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1csc(CN(CCC(c2ccccc2)c2ccccc2)Cc2ccc(C)cc2)n1.CC(=O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3ccccc3)cc2)n1.CC(=O)c1csc(CN(Cc2ccc(F)cc2)Cc2cccc(Cl)c2)n1.COc1ccc(CN(Cc2ccc(F)cc2)Cc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C29H30N2OS.C27H25FN2O2S.C20H18ClFN2OS.C20H19FN2O3S/c1-22-13-15-24(16-14-22)19-31(20-29-30-28(21-33-29)23(2)32)18-17-27(25-9-5-3-6-10-25)26-11-7-4-8-12-26;1-20(31)26-19-33-27(29-26)17-30(15-21-7-11-24(28)12-8-21)16-22-9-13-25(14-10-22)32-18-23-5-3-2-4-6-23;1-14(25)19-13-26-20(23-19)12-24(10-15-5-7-18(22)8-6-15)11-16-3-2-4-17(21)9-16;1-26-17-8-4-15(5-9-17)11-23(10-14-2-6-16(21)7-3-14)12-19-22-18(13-27-19)20(24)25/h3-16,21,27H,17-20H2,1-2H3;2-14,19H,15-18H2,1H3;2-9,13H,10-12H2,1H3;2-9,13H,10-12H2,1H3,(H,24,25)
InChIKeyJNBAEWHJDSGRJK-UHFFFAOYSA-N
XLogP22.68
TPSA171.49 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds35
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001690.56
LogP ≤ 522.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Analyze 1-[2-[[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;1-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid;1-[2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;1-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid;1-[2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[2-[[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;1-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid;1-[2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone (CID 158964723) is 1-[2-[[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;1-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid;1-[2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-[[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;1-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid;1-[2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[2-[[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;1-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid;1-[2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone is CC(=O)c1csc(CN(CCC(c2ccccc2)c2ccccc2)Cc2ccc(C)cc2)n1.CC(=O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3ccccc3)cc2)n1.CC(=O)c1csc(CN(Cc2ccc(F)cc2)Cc2cccc(Cl)c2)n1.COc1ccc(CN(Cc2ccc(F)cc2)Cc2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 1-[2-[[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;1-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid;1-[2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone?
The InChIKey is JNBAEWHJDSGRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2OS.C27H25FN2O2S.C20H18ClFN2OS.C20H19FN2O3S/c1-22-13-15-24(16-14-22)19-31(20-29-30-28(21-33-29)23(2)32)18-17-27(25-9-5-3-6-10-25)26-11-7-4-8-12-26;1-20(31)26-19-33-27(29-26)17-30(15-21-7-11-24(28)12-8-21)16-22-9-13-25(14-10-22)32-18-23-5-3-2-4-6-23;1-14(25)19-13-26-20(23-19)12-24(10-15-5-7-18(22)8-6-15)11-16-3-2-4-17(21)9-16;1-26-17-8-4-15(5-9-17)11-23(10-14-2-6-16(21)7-3-14)12-19-22-18(13-27-19)20(24)25/h3-16,21,27H,17-20H2,1-2H3;2-14,19H,15-18H2,1H3;2-9,13H,10-12H2,1H3;2-9,13H,10-12H2,1H3,(H,24,25).
What are the key properties of 1-[2-[[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;1-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid;1-[2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone?
1-[2-[[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;1-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid;1-[2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone has a molecular weight of 1690.56 g/mol, XLogP of 22.68, 35 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;1-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid;1-[2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 158964723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).