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

C25H27F2N3OS — CID 169172910

IUPACN-[[1-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enyl]piperidin-4-yl]methyl]-5-(2,4-difluorophenyl)-1,3-thiazole-2-carboxamide
SMILESO=C(NCC1CCN(C/C=C/C2=CCCC=C2)CC1)c1ncc(-c2ccc(F)cc2F)s1
InChIInChI=1S/C25H27F2N3OS/c26-20-8-9-21(22(27)15-20)23-17-29-25(32-23)24(31)28-16-19-10-13-30(14-11-19)12-4-7-18-5-2-1-3-6-18/h2,4-9,15,17,19H,1,3,10-14,16H2,(H,28,31)/b7-4+
InChIKeyRJPZNXVTGSKAHU-QPJJXVBHSA-N
MW455.57 g/mol
LogP5.36
Rot. Bonds7

About 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

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 (PubChem CID 169172910) has the molecular formula C25H27F2N3OS and a molecular weight of 455.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[1-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enyl]piperidin-4-yl]methyl]-5-(2,4-difluorophenyl)-1,3-thiazole-2-carboxamide
PubChem CID169172910
Molecular FormulaC25H27F2N3OS
Molecular Weight455.57 g/mol
Exact Mass455.18
IUPAC NameN-[[1-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enyl]piperidin-4-yl]methyl]-5-(2,4-difluorophenyl)-1,3-thiazole-2-carboxamide
SMILESO=C(NCC1CCN(C/C=C/C2=CCCC=C2)CC1)c1ncc(-c2ccc(F)cc2F)s1
InChIInChI=1S/C25H27F2N3OS/c26-20-8-9-21(22(27)15-20)23-17-29-25(32-23)24(31)28-16-19-10-13-30(14-11-19)12-4-7-18-5-2-1-3-6-18/h2,4-9,15,17,19H,1,3,10-14,16H2,(H,28,31)/b7-4+
InChIKeyRJPZNXVTGSKAHU-QPJJXVBHSA-N
XLogP5.36
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.57
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide
CID 169172884
N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 169080368
N-[[1-[[4-[(R)-amino(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]methyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 170195098
3-fluoro-N-[[1-(2-oxoethyl)piperidin-4-yl]methyl]benzamide
CID 134423135
4-[[4-[[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;hydrochloride
CID 169080353
5-(2,4-difluorophenyl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide
CID 169080373
N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,3-thiazole-2-carboxamide
CID 129246863
N-[[1-(3-methylbut-2-enyl)piperidin-4-yl]methyl]pyridazine-4-carboxamide
CID 131899772
3-chloro-5-fluoro-N-[[1-(2-oxoethyl)piperidin-4-yl]methyl]benzamide
CID 146616862
2-amino-N-[[1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]methyl]pyridine-4-carboxamide
CID 56701383
2-amino-N-[[(3S)-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]methyl]pyridine-4-carboxamide
CID 95188553
N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-[(2,4-difluorophenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 25490193

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCC1CCN(C/C=C/C2=CCCC=C2)CC1)c1ncc(-c2ccc(F)cc2F)s1.
What is the InChIKey of 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?
The InChIKey is RJPZNXVTGSKAHU-QPJJXVBHSA-N. The full InChI is InChI=1S/C25H27F2N3OS/c26-20-8-9-21(22(27)15-20)23-17-29-25(32-23)24(31)28-16-19-10-13-30(14-11-19)12-4-7-18-5-2-1-3-6-18/h2,4-9,15,17,19H,1,3,10-14,16H2,(H,28,31)/b7-4+.
What are the key properties of 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?
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 has a molecular weight of 455.57 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169172910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).