1-(2,4-dichlorophenyl)-3-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea

C22H22Cl2FN5OS — CID 3944945

IUPAC1-(2,4-dichlorophenyl)-3-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea
SMILESO=C(NCC1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H22Cl2FN5OS/c23-16-3-6-19(18(24)12-16)27-21(31)26-13-15-7-9-30(10-8-15)22-28-20(29-32-22)11-14-1-4-17(25)5-2-14/h1-6,12,15H,7-11,13H2,(H2,26,27,31)
InChIKeyRMOBNGQCSOIPRS-UHFFFAOYSA-N
MW494.42 g/mol
LogP5.61
Rot. Bonds6

About 1-(2,4-dichlorophenyl)-3-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea

1-(2,4-dichlorophenyl)-3-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea (PubChem CID 3944945) has the molecular formula C22H22Cl2FN5OS and a molecular weight of 494.42 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea
PubChem CID3944945
Molecular FormulaC22H22Cl2FN5OS
Molecular Weight494.42 g/mol
Exact Mass493.09
IUPAC Name1-(2,4-dichlorophenyl)-3-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea
SMILESO=C(NCC1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H22Cl2FN5OS/c23-16-3-6-19(18(24)12-16)27-21(31)26-13-15-7-9-30(10-8-15)22-28-20(29-32-22)11-14-1-4-17(25)5-2-14/h1-6,12,15H,7-11,13H2,(H2,26,27,31)
InChIKeyRMOBNGQCSOIPRS-UHFFFAOYSA-N
XLogP5.61
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.42
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-2-(4-fluorophenyl)acetamide
CID 3898507
1-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(2-methylphenyl)urea
CID 3921559
1-(3-chloro-4-fluorophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea
CID 4694789
2-(4-chlorophenoxy)-N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]acetamide
CID 3482693
1-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-methylsulfanylphenyl)urea
CID 5040698
N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-2-methoxyacetamide
CID 3888156
N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-methoxybenzamide
CID 3915143
N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-phenylbenzamide
CID 5026608
4-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide
CID 3986939
1-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(2,3-dimethylphenyl)urea
CID 3544232
N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 3936545
3-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide
CID 5197010

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea (CID 3944945) is 1-(2,4-dichlorophenyl)-3-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea is O=C(NCC1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea?
The InChIKey is RMOBNGQCSOIPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN5OS/c23-16-3-6-19(18(24)12-16)27-21(31)26-13-15-7-9-30(10-8-15)22-28-20(29-32-22)11-14-1-4-17(25)5-2-14/h1-6,12,15H,7-11,13H2,(H2,26,27,31).
What are the key properties of 1-(2,4-dichlorophenyl)-3-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea?
1-(2,4-dichlorophenyl)-3-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea has a molecular weight of 494.42 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea is sourced from PubChem (CID 3944945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).