5-[4-[(2-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-(3-methoxyphenyl)-1,2,4-thiadiazole

C21H23FN4OS — CID 68500062

IUPAC5-[4-[(2-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-(3-methoxyphenyl)-1,2,4-thiadiazole
SMILESCOc1cccc(-c2nsc(N3CCN(Cc4ccccc4F)C(C)C3)n2)c1
InChIInChI=1S/C21H23FN4OS/c1-15-13-26(11-10-25(15)14-17-6-3-4-9-19(17)22)21-23-20(24-28-21)16-7-5-8-18(12-16)27-2/h3-9,12,15H,10-11,13-14H2,1-2H3
InChIKeyKTAUSYHRZFOGOI-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.06
Rot. Bonds5

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

5-[4-[(2-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-(3-methoxyphenyl)-1,2,4-thiadiazole (PubChem CID 68500062) has the molecular formula C21H23FN4OS and a molecular weight of 398.51 g/mol. Its IUPAC name is 5-[4-[(2-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-(3-methoxyphenyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-[(2-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-(3-methoxyphenyl)-1,2,4-thiadiazole
PubChem CID68500062
Molecular FormulaC21H23FN4OS
Molecular Weight398.51 g/mol
Exact Mass398.16
IUPAC Name5-[4-[(2-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-(3-methoxyphenyl)-1,2,4-thiadiazole
SMILESCOc1cccc(-c2nsc(N3CCN(Cc4ccccc4F)C(C)C3)n2)c1
InChIInChI=1S/C21H23FN4OS/c1-15-13-26(11-10-25(15)14-17-6-3-4-9-19(17)22)21-23-20(24-28-21)16-7-5-8-18(12-16)27-2/h3-9,12,15H,10-11,13-14H2,1-2H3
InChIKeyKTAUSYHRZFOGOI-UHFFFAOYSA-N
XLogP4.06
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-(3-methoxyphenyl)-1,2,4-thiadiazole?
The IUPAC name of 5-[4-[(2-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-(3-methoxyphenyl)-1,2,4-thiadiazole (CID 68500062) is 5-[4-[(2-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-(3-methoxyphenyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-[(2-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-(3-methoxyphenyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-[(2-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-(3-methoxyphenyl)-1,2,4-thiadiazole is COc1cccc(-c2nsc(N3CCN(Cc4ccccc4F)C(C)C3)n2)c1.
What is the InChIKey of 5-[4-[(2-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-(3-methoxyphenyl)-1,2,4-thiadiazole?
The InChIKey is KTAUSYHRZFOGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4OS/c1-15-13-26(11-10-25(15)14-17-6-3-4-9-19(17)22)21-23-20(24-28-21)16-7-5-8-18(12-16)27-2/h3-9,12,15H,10-11,13-14H2,1-2H3.
What are the key properties of 5-[4-[(2-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-(3-methoxyphenyl)-1,2,4-thiadiazole?
5-[4-[(2-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-(3-methoxyphenyl)-1,2,4-thiadiazole has a molecular weight of 398.51 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-(3-methoxyphenyl)-1,2,4-thiadiazole is sourced from PubChem (CID 68500062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).