2-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide

C25H25F2N3OS — CID 169172884

IUPAC2-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCC1CCN(C/C=C/c2ccccc2)CC1)c1csc(-c2ccc(F)cc2F)n1
InChIInChI=1S/C25H25F2N3OS/c26-20-8-9-21(22(27)15-20)25-29-23(17-32-25)24(31)28-16-19-10-13-30(14-11-19)12-4-7-18-5-2-1-3-6-18/h1-9,15,17,19H,10-14,16H2,(H,28,31)/b7-4+
InChIKeyBJXNEUDHPAHJRH-QPJJXVBHSA-N
MW453.56 g/mol
LogP5.24
Rot. Bonds7

About 2-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide

2-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 169172884) has the molecular formula C25H25F2N3OS and a molecular weight of 453.56 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID169172884
Molecular FormulaC25H25F2N3OS
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name2-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCC1CCN(C/C=C/c2ccccc2)CC1)c1csc(-c2ccc(F)cc2F)n1
InChIInChI=1S/C25H25F2N3OS/c26-20-8-9-21(22(27)15-20)25-29-23(17-32-25)24(31)28-16-19-10-13-30(14-11-19)12-4-7-18-5-2-1-3-6-18/h1-9,15,17,19H,10-14,16H2,(H,28,31)/b7-4+
InChIKeyBJXNEUDHPAHJRH-QPJJXVBHSA-N
XLogP5.24
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide
CID 146078617
2-(2,4-difluorophenyl)-1,3-thiazole-4-carbohydrazide
CID 2744035
N-[[1-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enyl]piperidin-4-yl]methyl]-5-(2,4-difluorophenyl)-1,3-thiazole-2-carboxamide
CID 169172910
4-[[4-[[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;hydrochloride
CID 169080353
2,4-difluoro-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]benzamide
CID 51192228
3-hydroxy-N-[[(3S)-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]methyl]benzamide
CID 95190416
N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 169080368
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-[1-(3-pyridin-4-ylprop-2-enyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 72531367
5-(2,4-difluorophenyl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide
CID 169080373
(2S)-2-methoxy-2-phenyl-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]acetamide
CID 131896747
2-amino-N-[[(3S)-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]methyl]pyridine-4-carboxamide
CID 95188553
2-amino-N-[[1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]methyl]pyridine-4-carboxamide
CID 56701383

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide (CID 169172884) is 2-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide is O=C(NCC1CCN(C/C=C/c2ccccc2)CC1)c1csc(-c2ccc(F)cc2F)n1.
What is the InChIKey of 2-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is BJXNEUDHPAHJRH-QPJJXVBHSA-N. The full InChI is InChI=1S/C25H25F2N3OS/c26-20-8-9-21(22(27)15-20)25-29-23(17-32-25)24(31)28-16-19-10-13-30(14-11-19)12-4-7-18-5-2-1-3-6-18/h1-9,15,17,19H,10-14,16H2,(H,28,31)/b7-4+.
What are the key properties of 2-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide?
2-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 453.56 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 169172884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).