1-benzyl-1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

C24H25F3N4OS — CID 126696302

IUPAC1-benzyl-1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2nccs2)CC1
InChIInChI=1S/C24H25F3N4OS/c25-24(26,27)19-7-4-8-20(15-19)29-23(32)31(16-18-5-2-1-3-6-18)21-9-12-30(13-10-21)17-22-28-11-14-33-22/h1-8,11,14-15,21H,9-10,12-13,16-17H2,(H,29,32)
InChIKeyTXZWKQGFAWLIAI-UHFFFAOYSA-N
MW474.55 g/mol
LogP5.86
Rot. Bonds6

About 1-benzyl-1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-benzyl-1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 126696302) has the molecular formula C24H25F3N4OS and a molecular weight of 474.55 g/mol. Its IUPAC name is 1-benzyl-1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID126696302
Molecular FormulaC24H25F3N4OS
Molecular Weight474.55 g/mol
Exact Mass474.17
IUPAC Name1-benzyl-1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2nccs2)CC1
InChIInChI=1S/C24H25F3N4OS/c25-24(26,27)19-7-4-8-20(15-19)29-23(32)31(16-18-5-2-1-3-6-18)21-9-12-30(13-10-21)17-22-28-11-14-33-22/h1-8,11,14-15,21H,9-10,12-13,16-17H2,(H,29,32)
InChIKeyTXZWKQGFAWLIAI-UHFFFAOYSA-N
XLogP5.86
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-thiazol-2-ylpiperidin-1-yl)-N-(m-tolyl)acetamide
CID 16094675
1-((2R,5S)-5-(2-(aminomethyl)thiazol-5-yl)bicyclo[3.1.0]hexan-2-yl)-1-(3-((2S,5R)-2,5-dimethylpiperazin-1-yl)propyl)-3-(4-fluoro-3-(trifluoromethyl)phenyl)urea
CID 44434149
3-(4-fluoro-3-(trifluoromethyl)phenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)-1-((1S,2R,5S)-5-(thiazol-2-yl)bicyclo[3.1.0]hexan-2-yl)urea
CID 44414506
(3R,5S)-N-benzyl-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 134142518
(3R,5S)-3,5-dimethyl-N-pyridin-3-yl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 134153241
TRPV1 antagonist 3
CID 163322232
(2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 168297299
N-(3-methylphenyl)-3-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]propanamide
CID 24817466
4-(1,3-thiazol-2-ylsulfamoyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 156012856
(2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 154636963
(2S)-N-(4-fluorophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 154636976
N-methyl-N-[[3-[[methyl(1,3-thiazol-2-ylmethyl)carbamoyl]amino]phenyl]methyl]acetamide
CID 71982861

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-benzyl-1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 126696302) is 1-benzyl-1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-benzyl-1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2nccs2)CC1.
What is the InChIKey of 1-benzyl-1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is TXZWKQGFAWLIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4OS/c25-24(26,27)19-7-4-8-20(15-19)29-23(32)31(16-18-5-2-1-3-6-18)21-9-12-30(13-10-21)17-22-28-11-14-33-22/h1-8,11,14-15,21H,9-10,12-13,16-17H2,(H,29,32).
What are the key properties of 1-benzyl-1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-benzyl-1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 474.55 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126696302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).