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

C22H23FN4OS — CID 3273722

IUPAC[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1C
InChIInChI=1S/C22H23FN4OS/c1-15-5-3-4-6-19(15)21(28)27-12-11-26(14-16(27)2)22-24-20(25-29-22)13-17-7-9-18(23)10-8-17/h3-10,16H,11-14H2,1-2H3
InChIKeyIZLYODAXCNIWAQ-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.93
Rot. Bonds4

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

[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone (PubChem CID 3273722) has the molecular formula C22H23FN4OS and a molecular weight of 410.52 g/mol. Its IUPAC name is [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone
PubChem CID3273722
Molecular FormulaC22H23FN4OS
Molecular Weight410.52 g/mol
Exact Mass410.16
IUPAC Name[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1C
InChIInChI=1S/C22H23FN4OS/c1-15-5-3-4-6-19(15)21(28)27-12-11-26(14-16(27)2)22-24-20(25-29-22)13-17-7-9-18(23)10-8-17/h3-10,16H,11-14H2,1-2H3
InChIKeyIZLYODAXCNIWAQ-UHFFFAOYSA-N
XLogP3.93
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]-(2-methylphenyl)methanone?
The IUPAC name of [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone (CID 3273722) is [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1C.
What is the InChIKey of [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone?
The InChIKey is IZLYODAXCNIWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4OS/c1-15-5-3-4-6-19(15)21(28)27-12-11-26(14-16(27)2)22-24-20(25-29-22)13-17-7-9-18(23)10-8-17/h3-10,16H,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]-(2-methylphenyl)methanone?
[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone has a molecular weight of 410.52 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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]-(2-methylphenyl)methanone is sourced from PubChem (CID 3273722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).