1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea

C28H26F4N4OS — CID 126711546

IUPAC1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C28H26F4N4OS/c29-21-14-20(28(30,31)32)15-22(16-21)33-27(37)36(17-19-6-2-1-3-7-19)23-10-12-35(13-11-23)18-26-34-24-8-4-5-9-25(24)38-26/h1-9,14-16,23H,10-13,17-18H2,(H,33,37)
InChIKeyUGEULLSDLPSYBU-UHFFFAOYSA-N
MW542.60 g/mol
LogP7.15
Rot. Bonds6

About 1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea

1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 126711546) has the molecular formula C28H26F4N4OS and a molecular weight of 542.60 g/mol. Its IUPAC name is 1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID126711546
Molecular FormulaC28H26F4N4OS
Molecular Weight542.60 g/mol
Exact Mass542.18
IUPAC Name1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C28H26F4N4OS/c29-21-14-20(28(30,31)32)15-22(16-21)33-27(37)36(17-19-6-2-1-3-7-19)23-10-12-35(13-11-23)18-26-34-24-8-4-5-9-25(24)38-26/h1-9,14-16,23H,10-13,17-18H2,(H,33,37)
InChIKeyUGEULLSDLPSYBU-UHFFFAOYSA-N
XLogP7.15
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (CID 126711546) is 1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea is O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is UGEULLSDLPSYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N4OS/c29-21-14-20(28(30,31)32)15-22(16-21)33-27(37)36(17-19-6-2-1-3-7-19)23-10-12-35(13-11-23)18-26-34-24-8-4-5-9-25(24)38-26/h1-9,14-16,23H,10-13,17-18H2,(H,33,37).
What are the key properties of 1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 542.60 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126711546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).