5-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole

C21H23FN4OS — CID 3877515

IUPAC5-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
SMILESCCOc1ccccc1N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1
InChIInChI=1S/C21H23FN4OS/c1-2-27-19-6-4-3-5-18(19)25-11-13-26(14-12-25)21-23-20(24-28-21)15-16-7-9-17(22)10-8-16/h3-10H,2,11-15H2,1H3
InChIKeyACJZAVGQUIAELN-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.99
Rot. Bonds6

About 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole

5-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole (PubChem CID 3877515) has the molecular formula C21H23FN4OS and a molecular weight of 398.51 g/mol. Its IUPAC name is 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
PubChem CID3877515
Molecular FormulaC21H23FN4OS
Molecular Weight398.51 g/mol
Exact Mass398.16
IUPAC Name5-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
SMILESCCOc1ccccc1N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1
InChIInChI=1S/C21H23FN4OS/c1-2-27-19-6-4-3-5-18(19)25-11-13-26(14-12-25)21-23-20(24-28-21)15-16-7-9-17(22)10-8-16/h3-10H,2,11-15H2,1H3
InChIKeyACJZAVGQUIAELN-UHFFFAOYSA-N
XLogP3.99
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-fluorophenyl)methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 42776347
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133465792
[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 3281463
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
CID 3617148
[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 3511979
5-[4-(benzenesulfonyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
CID 3288422
5-(1,4-diazepan-4-ium-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
CID 7331232
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone
CID 3456816
3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-1,2,4-thiadiazole
CID 141181025
1-(2-ethoxyphenyl)-4-[(4-fluorophenyl)methylsulfonyl]piperazine
CID 32673178
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 133365976
4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 3588808

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole (CID 3877515) is 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole is CCOc1ccccc1N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1.
What is the InChIKey of 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
The InChIKey is ACJZAVGQUIAELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4OS/c1-2-27-19-6-4-3-5-18(19)25-11-13-26(14-12-25)21-23-20(24-28-21)15-16-7-9-17(22)10-8-16/h3-10H,2,11-15H2,1H3.
What are the key properties of 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
5-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole has a molecular weight of 398.51 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole is sourced from PubChem (CID 3877515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).