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

C77H81F13N12O3S — CID 160694171

IUPAC1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-1-[1-(3,3-difluorobutan-2-yl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]urea
SMILESCC(N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1)C(C)(F)F.Cn1cncc1CN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1.O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C28H26F4N4OS.C25H27F4N5O.C24H28F5N3O/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;1-32-17-30-14-23(32)16-33-9-7-22(8-10-33)34(15-18-5-3-2-4-6-18)24(35)31-21-12-19(25(27,28)29)11-20(26)13-21;1-17(23(2,25)26)31-13-11-21(12-14-31)32(16-18-7-4-3-5-8-18)22(33)30-20-10-6-9-19(15-20)24(27,28)29/h1-9,14-16,23H,10-13,17-18H2,(H,33,37);2-6,11-14,17,22H,7-10,15-16H2,1H3,(H,31,35);3-10,15,17,21H,11-14,16H2,1-2H3,(H,30,33)
InChIKeyRPUDVSGCFWIAOX-UHFFFAOYSA-N
MW1501.62 g/mol
LogP18.68
Rot. Bonds18

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

1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-1-[1-(3,3-difluorobutan-2-yl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]urea (PubChem CID 160694171) has the molecular formula C77H81F13N12O3S and a molecular weight of 1501.62 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;1-benzyl-1-[1-(3,3-difluorobutan-2-yl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-1-[1-(3,3-difluorobutan-2-yl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]urea
PubChem CID160694171
Molecular FormulaC77H81F13N12O3S
Molecular Weight1501.62 g/mol
Exact Mass1500.61
IUPAC Name1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-1-[1-(3,3-difluorobutan-2-yl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]urea
SMILESCC(N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1)C(C)(F)F.Cn1cncc1CN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1.O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C28H26F4N4OS.C25H27F4N5O.C24H28F5N3O/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;1-32-17-30-14-23(32)16-33-9-7-22(8-10-33)34(15-18-5-3-2-4-6-18)24(35)31-21-12-19(25(27,28)29)11-20(26)13-21;1-17(23(2,25)26)31-13-11-21(12-14-31)32(16-18-7-4-3-5-8-18)22(33)30-20-10-6-9-19(15-20)24(27,28)29/h1-9,14-16,23H,10-13,17-18H2,(H,33,37);2-6,11-14,17,22H,7-10,15-16H2,1H3,(H,31,35);3-10,15,17,21H,11-14,16H2,1-2H3,(H,30,33)
InChIKeyRPUDVSGCFWIAOX-UHFFFAOYSA-N
XLogP18.68
TPSA137.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001501.62
LogP ≤ 518.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Related Compounds

1-[3-[7-(4,5,6,7-Tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 44546843
4-(1,3-benzothiazol-2-yl)-N-[[3-[(2,4-difluorophenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline
CID 44157137
4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(2-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
CID 44157138
4-(1,3-benzothiazol-2-yl)-3-(2,3-dimethylphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44157139
4-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44158370
4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
CID 72546535
1-[3-[7-(2-Methyl-1,3-benzothiazol-5-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68168797
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1,3-diazinan-4-one
CID 134612190
2-[4-[[1,3-benzothiazol-2-yl(pyrimidin-2-yl)amino]methyl]triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 118726290
3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(1H-imidazol-5-ylmethyl)aniline
CID 73351202
US10336775, Example 169
CID 118911407
8-[1-(1,3-Benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one
CID 146415044

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;1-benzyl-1-[1-(3,3-difluorobutan-2-yl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]urea?
The IUPAC name of 1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-1-[1-(3,3-difluorobutan-2-yl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]urea (CID 160694171) is 1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-1-[1-(3,3-difluorobutan-2-yl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]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;1-benzyl-1-[1-(3,3-difluorobutan-2-yl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-1-[1-(3,3-difluorobutan-2-yl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]urea is CC(N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1)C(C)(F)F.Cn1cncc1CN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1.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;1-benzyl-1-[1-(3,3-difluorobutan-2-yl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]urea?
The InChIKey is RPUDVSGCFWIAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N4OS.C25H27F4N5O.C24H28F5N3O/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;1-32-17-30-14-23(32)16-33-9-7-22(8-10-33)34(15-18-5-3-2-4-6-18)24(35)31-21-12-19(25(27,28)29)11-20(26)13-21;1-17(23(2,25)26)31-13-11-21(12-14-31)32(16-18-7-4-3-5-8-18)22(33)30-20-10-6-9-19(15-20)24(27,28)29/h1-9,14-16,23H,10-13,17-18H2,(H,33,37);2-6,11-14,17,22H,7-10,15-16H2,1H3,(H,31,35);3-10,15,17,21H,11-14,16H2,1-2H3,(H,30,33).
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-benzyl-1-[1-(3,3-difluorobutan-2-yl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]urea?
1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-1-[1-(3,3-difluorobutan-2-yl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]urea has a molecular weight of 1501.62 g/mol, XLogP of 18.68, 18 rotatable bonds, 3 hydrogen bond donors, and 10 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;1-benzyl-1-[1-(3,3-difluorobutan-2-yl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]urea is sourced from PubChem (CID 160694171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).