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

C22H23FN4O2S — CID 3365923

IUPAC(4-fluorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
SMILESCOc1cccc(Cc2nsc(N3CCN(C(=O)c4ccc(F)cc4)C(C)C3)n2)c1
InChIInChI=1S/C22H23FN4O2S/c1-15-14-26(10-11-27(15)21(28)17-6-8-18(23)9-7-17)22-24-20(25-30-22)13-16-4-3-5-19(12-16)29-2/h3-9,12,15H,10-11,13-14H2,1-2H3
InChIKeyNNRHWKYNNDWUJK-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.63
Rot. Bonds5

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

(4-fluorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone (PubChem CID 3365923) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
PubChem CID3365923
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Name(4-fluorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
SMILESCOc1cccc(Cc2nsc(N3CCN(C(=O)c4ccc(F)cc4)C(C)C3)n2)c1
InChIInChI=1S/C22H23FN4O2S/c1-15-14-26(10-11-27(15)21(28)17-6-8-18(23)9-7-17)22-24-20(25-30-22)13-16-4-3-5-19(12-16)29-2/h3-9,12,15H,10-11,13-14H2,1-2H3
InChIKeyNNRHWKYNNDWUJK-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-fluorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone (CID 3365923) is (4-fluorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone is COc1cccc(Cc2nsc(N3CCN(C(=O)c4ccc(F)cc4)C(C)C3)n2)c1.
What is the InChIKey of (4-fluorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone?
The InChIKey is NNRHWKYNNDWUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-15-14-26(10-11-27(15)21(28)17-6-8-18(23)9-7-17)22-24-20(25-30-22)13-16-4-3-5-19(12-16)29-2/h3-9,12,15H,10-11,13-14H2,1-2H3.
What are the key properties of (4-fluorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone?
(4-fluorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]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-fluorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 3365923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).