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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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).