2-benzyl-5-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-1,3,4-thiadiazole

C21H22FN3OS — CID 133452104

IUPAC2-benzyl-5-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-1,3,4-thiadiazole
SMILESFc1ccc(COC2CCN(c3nnc(Cc4ccccc4)s3)CC2)cc1
InChIInChI=1S/C21H22FN3OS/c22-18-8-6-17(7-9-18)15-26-19-10-12-25(13-11-19)21-24-23-20(27-21)14-16-4-2-1-3-5-16/h1-9,19H,10-15H2
InChIKeyWCJRXQHYHMQGAF-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.45
Rot. Bonds6

About 2-benzyl-5-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-1,3,4-thiadiazole

2-benzyl-5-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-1,3,4-thiadiazole (PubChem CID 133452104) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-benzyl-5-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-benzyl-5-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-1,3,4-thiadiazole
PubChem CID133452104
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC Name2-benzyl-5-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-1,3,4-thiadiazole
SMILESFc1ccc(COC2CCN(c3nnc(Cc4ccccc4)s3)CC2)cc1
InChIInChI=1S/C21H22FN3OS/c22-18-8-6-17(7-9-18)15-26-19-10-12-25(13-11-19)21-24-23-20(27-21)14-16-4-2-1-3-5-16/h1-9,19H,10-15H2
InChIKeyWCJRXQHYHMQGAF-UHFFFAOYSA-N
XLogP4.45
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethyl)piperazin-1-yl]-1,3,4-thiadiazole
CID 133466280
2-[(4-fluorophenyl)methyl]-5-(4-methylazepan-1-yl)-1,3,4-thiadiazole
CID 133456989
2-(4-benzyl-1,4-diazepan-1-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133466273
[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 133466002
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133465792
N-[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-N-methylacetamide
CID 133456861
[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 133456080
2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133457070
3-ethyl-5-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-1,2,4-thiadiazole
CID 133422180
2-[(4-chlorophenyl)methyl]-5-(4-cyclopentyloxypiperidin-1-yl)-1,3,4-thiadiazole
CID 133493646
2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol
CID 133465816
1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 133466492

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-benzyl-5-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-1,3,4-thiadiazole (CID 133452104) is 2-benzyl-5-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-benzyl-5-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-benzyl-5-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-1,3,4-thiadiazole is Fc1ccc(COC2CCN(c3nnc(Cc4ccccc4)s3)CC2)cc1.
What is the InChIKey of 2-benzyl-5-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-1,3,4-thiadiazole?
The InChIKey is WCJRXQHYHMQGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS/c22-18-8-6-17(7-9-18)15-26-19-10-12-25(13-11-19)21-24-23-20(27-21)14-16-4-2-1-3-5-16/h1-9,19H,10-15H2.
What are the key properties of 2-benzyl-5-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-1,3,4-thiadiazole?
2-benzyl-5-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-1,3,4-thiadiazole has a molecular weight of 383.49 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 133452104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).