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

C21H23FN4OS — CID 133457672

IUPAC2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1-phenylethanol
SMILESOC(CN1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1)c1ccccc1
InChIInChI=1S/C21H23FN4OS/c22-18-8-6-16(7-9-18)14-20-23-24-21(28-20)26-12-10-25(11-13-26)15-19(27)17-4-2-1-3-5-17/h1-9,19,27H,10-15H2
InChIKeyZJRMJTKRVOHPJZ-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.12
Rot. Bonds6

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

2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1-phenylethanol (PubChem CID 133457672) has the molecular formula C21H23FN4OS and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1-phenylethanol.

Molecular Properties

Compound Name2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1-phenylethanol
PubChem CID133457672
Molecular FormulaC21H23FN4OS
Molecular Weight398.51 g/mol
Exact Mass398.16
IUPAC Name2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1-phenylethanol
SMILESOC(CN1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1)c1ccccc1
InChIInChI=1S/C21H23FN4OS/c22-18-8-6-16(7-9-18)14-20-23-24-21(28-20)26-12-10-25(11-13-26)15-19(27)17-4-2-1-3-5-17/h1-9,19,27H,10-15H2
InChIKeyZJRMJTKRVOHPJZ-UHFFFAOYSA-N
XLogP3.12
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1-phenylethanol?
The IUPAC name of 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1-phenylethanol (CID 133457672) is 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1-phenylethanol.
What is the SMILES notation for 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1-phenylethanol?
The canonical SMILES for 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1-phenylethanol is OC(CN1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1)c1ccccc1.
What is the InChIKey of 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1-phenylethanol?
The InChIKey is ZJRMJTKRVOHPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4OS/c22-18-8-6-16(7-9-18)14-20-23-24-21(28-20)26-12-10-25(11-13-26)15-19(27)17-4-2-1-3-5-17/h1-9,19,27H,10-15H2.
What are the key properties of 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1-phenylethanol?
2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1-phenylethanol has a molecular weight of 398.51 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1-phenylethanol is sourced from PubChem (CID 133457672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).