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

C26H32FN3O3S — CID 4568906

IUPAC2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(F)cc2)Cc2nc(C(=O)NC(C)C(C)C)cs2)c(OC)c1
InChIInChI=1S/C26H32FN3O3S/c1-17(2)18(3)28-26(31)23-16-34-25(29-23)15-30(13-19-6-9-21(27)10-7-19)14-20-8-11-22(32-4)12-24(20)33-5/h6-12,16-18H,13-15H2,1-5H3,(H,28,31)
InChIKeyZLFCNGFTKWOTLJ-UHFFFAOYSA-N
MW485.63 g/mol
LogP5.28
Rot. Bonds11

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

2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 4568906) has the molecular formula C26H32FN3O3S and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID4568906
Molecular FormulaC26H32FN3O3S
Molecular Weight485.63 g/mol
Exact Mass485.21
IUPAC Name2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(F)cc2)Cc2nc(C(=O)NC(C)C(C)C)cs2)c(OC)c1
InChIInChI=1S/C26H32FN3O3S/c1-17(2)18(3)28-26(31)23-16-34-25(29-23)15-30(13-19-6-9-21(27)10-7-19)14-20-8-11-22(32-4)12-24(20)33-5/h6-12,16-18H,13-15H2,1-5H3,(H,28,31)
InChIKeyZLFCNGFTKWOTLJ-UHFFFAOYSA-N
XLogP5.28
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(diethylamino)pentan-2-yl]-2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4059973
2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide
CID 3375784
2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 3402813
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 1032061
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 3627773
1-[2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone
CID 118067615
N-[2-(dimethylamino)ethyl]-2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4155049
N-benzhydryl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4148596
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42779229
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 1032370
N-butyl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4178366
2-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 42777949

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide (CID 4568906) is 2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide is COc1ccc(CN(Cc2ccc(F)cc2)Cc2nc(C(=O)NC(C)C(C)C)cs2)c(OC)c1.
What is the InChIKey of 2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is ZLFCNGFTKWOTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O3S/c1-17(2)18(3)28-26(31)23-16-34-25(29-23)15-30(13-19-6-9-21(27)10-7-19)14-20-8-11-22(32-4)12-24(20)33-5/h6-12,16-18H,13-15H2,1-5H3,(H,28,31).
What are the key properties of 2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide?
2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4568906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).