5-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

C18H21ClFN5OS — CID 120959722

IUPAC5-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1nc(Cc2ccc(F)cc2)sc1-c1nc(C2CNCCN2C)no1.Cl
InChIInChI=1S/C18H20FN5OS.ClH/c1-11-16(26-15(21-11)9-12-3-5-13(19)6-4-12)18-22-17(23-25-18)14-10-20-7-8-24(14)2;/h3-6,14,20H,7-10H2,1-2H3;1H
InChIKeyRZBJRABYEQNHAF-UHFFFAOYSA-N
MW409.92 g/mol
LogP3.23
Rot. Bonds4

About 5-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

5-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120959722) has the molecular formula C18H21ClFN5OS and a molecular weight of 409.92 g/mol. Its IUPAC name is 5-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120959722
Molecular FormulaC18H21ClFN5OS
Molecular Weight409.92 g/mol
Exact Mass409.11
IUPAC Name5-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1nc(Cc2ccc(F)cc2)sc1-c1nc(C2CNCCN2C)no1.Cl
InChIInChI=1S/C18H20FN5OS.ClH/c1-11-16(26-15(21-11)9-12-3-5-13(19)6-4-12)18-22-17(23-25-18)14-10-20-7-8-24(14)2;/h3-6,14,20H,7-10H2,1-2H3;1H
InChIKeyRZBJRABYEQNHAF-UHFFFAOYSA-N
XLogP3.23
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957886
5-(5-methylfuran-2-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120957485
3-(1-methylpiperazin-2-yl)-5-(4-propylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 120957261
5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 137154559
3-(1-methylpiperazin-2-yl)-5-(3-methylsulfanylthiophen-2-yl)-1,2,4-oxadiazole
CID 120957762
3-(1-methylpiperazin-2-yl)-5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazole;hydrochloride
CID 120960436
5-(5-methylfuran-2-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957486
3-(1-methylpiperazin-2-yl)-5-[4-(methylsulfanylmethyl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120955943
5-[(4-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956073
5-(2,3-difluorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956485
5-(5-ethyl-4-methylthiophen-2-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120958930
5-(2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959013

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (CID 120959722) is 5-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is Cc1nc(Cc2ccc(F)cc2)sc1-c1nc(C2CNCCN2C)no1.Cl.
What is the InChIKey of 5-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is RZBJRABYEQNHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5OS.ClH/c1-11-16(26-15(21-11)9-12-3-5-13(19)6-4-12)18-22-17(23-25-18)14-10-20-7-8-24(14)2;/h3-6,14,20H,7-10H2,1-2H3;1H.
What are the key properties of 5-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
5-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 409.92 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120959722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).