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

C26H32FN3OS — CID 3681319

IUPAC2-[[(4-tert-butylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
SMILESCCCNC(=O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C26H32FN3OS/c1-5-14-28-25(31)23-18-32-24(29-23)17-30(16-20-8-12-22(27)13-9-20)15-19-6-10-21(11-7-19)26(2,3)4/h6-13,18H,5,14-17H2,1-4H3,(H,28,31)
InChIKeyZBTHLCGSWNNKPQ-UHFFFAOYSA-N
MW453.63 g/mol
LogP5.92
Rot. Bonds9

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

2-[[(4-tert-butylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide (PubChem CID 3681319) has the molecular formula C26H32FN3OS and a molecular weight of 453.63 g/mol. Its IUPAC name is 2-[[(4-tert-butylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(4-tert-butylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
PubChem CID3681319
Molecular FormulaC26H32FN3OS
Molecular Weight453.63 g/mol
Exact Mass453.23
IUPAC Name2-[[(4-tert-butylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
SMILESCCCNC(=O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C26H32FN3OS/c1-5-14-28-25(31)23-18-32-24(29-23)17-30(16-20-8-12-22(27)13-9-20)15-19-6-10-21(11-7-19)26(2,3)4/h6-13,18H,5,14-17H2,1-4H3,(H,28,31)
InChIKeyZBTHLCGSWNNKPQ-UHFFFAOYSA-N
XLogP5.92
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-butyl-2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42665364
2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 1032477
2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 1032482
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 1032370
2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1032326
N-cyclopropyl-2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 1032429
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42779229
1-[2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone
CID 118067610
2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 4550338
2-[[(4-tert-butylphenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 5022254

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-tert-butylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(4-tert-butylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide (CID 3681319) is 2-[[(4-tert-butylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(4-tert-butylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(4-tert-butylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide is CCCNC(=O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 2-[[(4-tert-butylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide?
The InChIKey is ZBTHLCGSWNNKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3OS/c1-5-14-28-25(31)23-18-32-24(29-23)17-30(16-20-8-12-22(27)13-9-20)15-19-6-10-21(11-7-19)26(2,3)4/h6-13,18H,5,14-17H2,1-4H3,(H,28,31).
What are the key properties of 2-[[(4-tert-butylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide?
2-[[(4-tert-butylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide has a molecular weight of 453.63 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-tert-butylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3681319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).