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

C28H27FN4OS — CID 5026608

IUPACN-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-phenylbenzamide
SMILESO=C(NCC1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H27FN4OS/c29-25-12-6-20(7-13-25)18-26-31-28(35-32-26)33-16-14-21(15-17-33)19-30-27(34)24-10-8-23(9-11-24)22-4-2-1-3-5-22/h1-13,21H,14-19H2,(H,30,34)
InChIKeyFXDDWXVUURNGNK-UHFFFAOYSA-N
MW486.62 g/mol
LogP5.58
Rot. Bonds7

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

N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-phenylbenzamide (PubChem CID 5026608) has the molecular formula C28H27FN4OS and a molecular weight of 486.62 g/mol. Its IUPAC name is N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-phenylbenzamide
PubChem CID5026608
Molecular FormulaC28H27FN4OS
Molecular Weight486.62 g/mol
Exact Mass486.19
IUPAC NameN-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-phenylbenzamide
SMILESO=C(NCC1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H27FN4OS/c29-25-12-6-20(7-13-25)18-26-31-28(35-32-26)33-16-14-21(15-17-33)19-30-27(34)24-10-8-23(9-11-24)22-4-2-1-3-5-22/h1-13,21H,14-19H2,(H,30,34)
InChIKeyFXDDWXVUURNGNK-UHFFFAOYSA-N
XLogP5.58
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-methoxybenzamide
CID 3915143
4-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide
CID 3986939
N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-2-(4-fluorophenyl)acetamide
CID 3898507
N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-2-methoxyacetamide
CID 3888156
1-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(2-methylphenyl)urea
CID 3921559
1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid
CID 5243333
3-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide
CID 5197010
N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]thiophene-2-carboxamide
CID 3991578
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-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-2-phenoxyacetamide
CID 4675539
1-(2,4-dichlorophenyl)-3-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea
CID 3944945

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-phenylbenzamide?
The IUPAC name of N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-phenylbenzamide (CID 5026608) is N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-phenylbenzamide.
What is the SMILES notation for N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-phenylbenzamide?
The canonical SMILES for N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-phenylbenzamide is O=C(NCC1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-phenylbenzamide?
The InChIKey is FXDDWXVUURNGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4OS/c29-25-12-6-20(7-13-25)18-26-31-28(35-32-26)33-16-14-21(15-17-33)19-30-27(34)24-10-8-23(9-11-24)22-4-2-1-3-5-22/h1-13,21H,14-19H2,(H,30,34).
What are the key properties of N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-phenylbenzamide?
N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-phenylbenzamide has a molecular weight of 486.62 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-phenylbenzamide is sourced from PubChem (CID 5026608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).