2-(2-chlorophenyl)-1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone

C21H20ClFN4OS — CID 133456853

IUPAC2-(2-chlorophenyl)-1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccccc1Cl)N1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C21H20ClFN4OS/c22-18-4-2-1-3-16(18)14-20(28)26-9-11-27(12-10-26)21-25-24-19(29-21)13-15-5-7-17(23)8-6-15/h1-8H,9-14H2
InChIKeyYYGAOSLQQGPZBN-UHFFFAOYSA-N
MW430.94 g/mol
LogP3.81
Rot. Bonds5

About 2-(2-chlorophenyl)-1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone

2-(2-chlorophenyl)-1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone (PubChem CID 133456853) has the molecular formula C21H20ClFN4OS and a molecular weight of 430.94 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone
PubChem CID133456853
Molecular FormulaC21H20ClFN4OS
Molecular Weight430.94 g/mol
Exact Mass430.10
IUPAC Name2-(2-chlorophenyl)-1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccccc1Cl)N1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C21H20ClFN4OS/c22-18-4-2-1-3-16(18)14-20(28)26-9-11-27(12-10-26)21-25-24-19(29-21)13-15-5-7-17(23)8-6-15/h1-8H,9-14H2
InChIKeyYYGAOSLQQGPZBN-UHFFFAOYSA-N
XLogP3.81
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 133456080
(3-chlorophenyl)-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
CID 133466440
1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 133495099
1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 133466492
(4-chloro-2-fluorophenyl)-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
CID 133457439
2-(2-chlorophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 60590696
[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 133466002
2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133457070
2-(2-chlorophenyl)-1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]ethanone
CID 53197249
2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N-methylacetamide
CID 133466082
2-(4-benzyl-1,4-diazepan-1-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133466273
2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol
CID 133465816

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-chlorophenyl)-1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone (CID 133456853) is 2-(2-chlorophenyl)-1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenyl)-1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenyl)-1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone is O=C(Cc1ccccc1Cl)N1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1.
What is the InChIKey of 2-(2-chlorophenyl)-1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone?
The InChIKey is YYGAOSLQQGPZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4OS/c22-18-4-2-1-3-16(18)14-20(28)26-9-11-27(12-10-26)21-25-24-19(29-21)13-15-5-7-17(23)8-6-15/h1-8H,9-14H2.
What are the key properties of 2-(2-chlorophenyl)-1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone?
2-(2-chlorophenyl)-1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone has a molecular weight of 430.94 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 133456853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).