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

C25H22F2N4OS — CID 1032482

IUPAC2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccncc1)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)n1
InChIInChI=1S/C25H22F2N4OS/c26-21-5-1-19(2-6-21)14-31(15-20-3-7-22(27)8-4-20)16-24-30-23(17-33-24)25(32)29-13-18-9-11-28-12-10-18/h1-12,17H,13-16H2,(H,29,32)
InChIKeyRVNXFXGCLYIALL-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.95
Rot. Bonds9

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

2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 1032482) has the molecular formula C25H22F2N4OS and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID1032482
Molecular FormulaC25H22F2N4OS
Molecular Weight464.54 g/mol
Exact Mass464.15
IUPAC Name2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccncc1)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)n1
InChIInChI=1S/C25H22F2N4OS/c26-21-5-1-19(2-6-21)14-31(15-20-3-7-22(27)8-4-20)16-24-30-23(17-33-24)25(32)29-13-18-9-11-28-12-10-18/h1-12,17H,13-16H2,(H,29,32)
InChIKeyRVNXFXGCLYIALL-UHFFFAOYSA-N
XLogP4.95
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42779229
2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 1032477
N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42765640
2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1032326
2-[[(4-tert-butylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 3681319
N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-octanoylamino]methyl]-1,3-thiazole-4-carboxamide
CID 42765616
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
2-(2-aminoethyl)-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120639332
N-[(4-fluorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 47443309
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 1032370
N-cyclopropyl-2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 1032429

Frequently Asked Questions

What is the IUPAC name of 2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide (CID 1032482) is 2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide is O=C(NCc1ccncc1)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)n1.
What is the InChIKey of 2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is RVNXFXGCLYIALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4OS/c26-21-5-1-19(2-6-21)14-31(15-20-3-7-22(27)8-4-20)16-24-30-23(17-33-24)25(32)29-13-18-9-11-28-12-10-18/h1-12,17H,13-16H2,(H,29,32).
What are the key properties of 2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 464.54 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1032482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).