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

C16H21FN4OS — CID 75477438

IUPAC2-[(4-fluorophenyl)methyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4-thiadiazole
SMILESCOCCN1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C16H21FN4OS/c1-22-11-10-20-6-8-21(9-7-20)16-19-18-15(23-16)12-13-2-4-14(17)5-3-13/h2-5H,6-12H2,1H3
InChIKeyQPYSZBPFPKXLMQ-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.04
Rot. Bonds6

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

2-[(4-fluorophenyl)methyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4-thiadiazole (PubChem CID 75477438) has the molecular formula C16H21FN4OS and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4-thiadiazole
PubChem CID75477438
Molecular FormulaC16H21FN4OS
Molecular Weight336.44 g/mol
Exact Mass336.14
IUPAC Name2-[(4-fluorophenyl)methyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4-thiadiazole
SMILESCOCCN1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C16H21FN4OS/c1-22-11-10-20-6-8-21(9-7-20)16-19-18-15(23-16)12-13-2-4-14(17)5-3-13/h2-5H,6-12H2,1H3
InChIKeyQPYSZBPFPKXLMQ-UHFFFAOYSA-N
XLogP2.04
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4-thiadiazole (CID 75477438) is 2-[(4-fluorophenyl)methyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4-thiadiazole is COCCN1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4-thiadiazole?
The InChIKey is QPYSZBPFPKXLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4OS/c1-22-11-10-20-6-8-21(9-7-20)16-19-18-15(23-16)12-13-2-4-14(17)5-3-13/h2-5H,6-12H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4-thiadiazole?
2-[(4-fluorophenyl)methyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4-thiadiazole has a molecular weight of 336.44 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 75477438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).