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

C22H23FN4O2S — CID 3884145

IUPAC[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nc(Cc4ccc(F)cc4)ns3)CC2C)cc1
InChIInChI=1S/C22H23FN4O2S/c1-15-14-26(11-12-27(15)21(28)17-5-9-19(29-2)10-6-17)22-24-20(25-30-22)13-16-3-7-18(23)8-4-16/h3-10,15H,11-14H2,1-2H3
InChIKeyVDFJXRBEHIVGKJ-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.63
Rot. Bonds5

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

[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 3884145) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID3884145
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Name[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nc(Cc4ccc(F)cc4)ns3)CC2C)cc1
InChIInChI=1S/C22H23FN4O2S/c1-15-14-26(11-12-27(15)21(28)17-5-9-19(29-2)10-6-17)22-24-20(25-30-22)13-16-3-7-18(23)8-4-16/h3-10,15H,11-14H2,1-2H3
InChIKeyVDFJXRBEHIVGKJ-UHFFFAOYSA-N
XLogP3.63
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(4-methoxyphenyl)methanone (CID 3884145) is [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(c3nc(Cc4ccc(F)cc4)ns3)CC2C)cc1.
What is the InChIKey of [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is VDFJXRBEHIVGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-15-14-26(11-12-27(15)21(28)17-5-9-19(29-2)10-6-17)22-24-20(25-30-22)13-16-3-7-18(23)8-4-16/h3-10,15H,11-14H2,1-2H3.
What are the key properties of [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(4-methoxyphenyl)methanone?
[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 426.52 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 3884145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).