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

C20H21FN4S — CID 71186277

IUPAC3-(3-fluorophenyl)-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESCc1ccccc1CN1CCN(c2nc(-c3cccc(F)c3)ns2)CC1
InChIInChI=1S/C20H21FN4S/c1-15-5-2-3-6-17(15)14-24-9-11-25(12-10-24)20-22-19(23-26-20)16-7-4-8-18(21)13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyIIEMDTMHNFFJMH-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.97
Rot. Bonds4

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

3-(3-fluorophenyl)-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 71186277) has the molecular formula C20H21FN4S and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(3-fluorophenyl)-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole
PubChem CID71186277
Molecular FormulaC20H21FN4S
Molecular Weight368.48 g/mol
Exact Mass368.15
IUPAC Name3-(3-fluorophenyl)-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESCc1ccccc1CN1CCN(c2nc(-c3cccc(F)c3)ns2)CC1
InChIInChI=1S/C20H21FN4S/c1-15-5-2-3-6-17(15)14-24-9-11-25(12-10-24)20-22-19(23-26-20)16-7-4-8-18(21)13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyIIEMDTMHNFFJMH-UHFFFAOYSA-N
XLogP3.97
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-(3-fluorophenyl)-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole (CID 71186277) is 3-(3-fluorophenyl)-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-(3-fluorophenyl)-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-(3-fluorophenyl)-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole is Cc1ccccc1CN1CCN(c2nc(-c3cccc(F)c3)ns2)CC1.
What is the InChIKey of 3-(3-fluorophenyl)-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is IIEMDTMHNFFJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4S/c1-15-5-2-3-6-17(15)14-24-9-11-25(12-10-24)20-22-19(23-26-20)16-7-4-8-18(21)13-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 3-(3-fluorophenyl)-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole?
3-(3-fluorophenyl)-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 368.48 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 71186277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).