2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide

C25H20F3N3OS — CID 1032477

IUPAC2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)n1
InChIInChI=1S/C25H20F3N3OS/c26-19-5-1-17(2-6-19)13-31(14-18-3-7-20(27)8-4-18)15-24-30-23(16-33-24)25(32)29-22-11-9-21(28)10-12-22/h1-12,16H,13-15H2,(H,29,32)
InChIKeyIXYSYLKSYPNUTP-UHFFFAOYSA-N
MW467.52 g/mol
LogP6.02
Rot. Bonds8

About 2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide

2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 1032477) has the molecular formula C25H20F3N3OS and a molecular weight of 467.52 g/mol. Its IUPAC name is 2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID1032477
Molecular FormulaC25H20F3N3OS
Molecular Weight467.52 g/mol
Exact Mass467.13
IUPAC Name2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)n1
InChIInChI=1S/C25H20F3N3OS/c26-19-5-1-17(2-6-19)13-31(14-18-3-7-20(27)8-4-18)15-24-30-23(16-33-24)25(32)29-22-11-9-21(28)10-12-22/h1-12,16H,13-15H2,(H,29,32)
InChIKeyIXYSYLKSYPNUTP-UHFFFAOYSA-N
XLogP6.02
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 1032482
2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1032326
1-[2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone
CID 118067610
N-cyclopropyl-2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 1032429
2-[[(4-tert-butylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 3681319
1-[2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone
CID 118067615
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 3627773
N-[2-(dimethylamino)ethyl]-2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4155049
N-(1-benzylpiperidin-4-yl)-2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 1032454
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42779229
2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 3402813
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 1032370

Frequently Asked Questions

What is the IUPAC name of 2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide (CID 1032477) is 2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide is O=C(Nc1ccc(F)cc1)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)n1.
What is the InChIKey of 2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is IXYSYLKSYPNUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3OS/c26-19-5-1-17(2-6-19)13-31(14-18-3-7-20(27)8-4-18)15-24-30-23(16-33-24)25(32)29-22-11-9-21(28)10-12-22/h1-12,16H,13-15H2,(H,29,32).
What are the key properties of 2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 467.52 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1032477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).