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

C21H20BrFN4OS — CID 4034902

IUPAC(2-bromophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
SMILESCC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1C(=O)c1ccccc1Br
InChIInChI=1S/C21H20BrFN4OS/c1-14-13-26(10-11-27(14)20(28)17-4-2-3-5-18(17)22)21-24-19(25-29-21)12-15-6-8-16(23)9-7-15/h2-9,14H,10-13H2,1H3
InChIKeySKARBMDPODLSIA-UHFFFAOYSA-N
MW475.39 g/mol
LogP4.38
Rot. Bonds4

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

(2-bromophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone (PubChem CID 4034902) has the molecular formula C21H20BrFN4OS and a molecular weight of 475.39 g/mol. Its IUPAC name is (2-bromophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
PubChem CID4034902
Molecular FormulaC21H20BrFN4OS
Molecular Weight475.39 g/mol
Exact Mass474.05
IUPAC Name(2-bromophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
SMILESCC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1C(=O)c1ccccc1Br
InChIInChI=1S/C21H20BrFN4OS/c1-14-13-26(10-11-27(14)20(28)17-4-2-3-5-18(17)22)21-24-19(25-29-21)12-15-6-8-16(23)9-7-15/h2-9,14H,10-13H2,1H3
InChIKeySKARBMDPODLSIA-UHFFFAOYSA-N
XLogP4.38
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone (CID 4034902) is (2-bromophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone is CC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1C(=O)c1ccccc1Br.
What is the InChIKey of (2-bromophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone?
The InChIKey is SKARBMDPODLSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN4OS/c1-14-13-26(10-11-27(14)20(28)17-4-2-3-5-18(17)22)21-24-19(25-29-21)12-15-6-8-16(23)9-7-15/h2-9,14H,10-13H2,1H3.
What are the key properties of (2-bromophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone?
(2-bromophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone has a molecular weight of 475.39 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 4034902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).