5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

C18H20ClN5O3S — CID 120957765

IUPAC5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCN1CCNCC1c1noc(-c2csc(-c3ccc4c(c3)OCCO4)n2)n1.Cl
InChIInChI=1S/C18H19N5O3S.ClH/c1-23-5-4-19-9-13(23)16-21-17(26-22-16)12-10-27-18(20-12)11-2-3-14-15(8-11)25-7-6-24-14;/h2-3,8,10,13,19H,4-7,9H2,1H3;1H
InChIKeyTXKGVVBJWCHMSB-UHFFFAOYSA-N
MW421.91 g/mol
LogP2.63
Rot. Bonds3

About 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120957765) has the molecular formula C18H20ClN5O3S and a molecular weight of 421.91 g/mol. Its IUPAC name is 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120957765
Molecular FormulaC18H20ClN5O3S
Molecular Weight421.91 g/mol
Exact Mass421.10
IUPAC Name5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCN1CCNCC1c1noc(-c2csc(-c3ccc4c(c3)OCCO4)n2)n1.Cl
InChIInChI=1S/C18H19N5O3S.ClH/c1-23-5-4-19-9-13(23)16-21-17(26-22-16)12-10-27-18(20-12)11-2-3-14-15(8-11)25-7-6-24-14;/h2-3,8,10,13,19H,4-7,9H2,1H3;1H
InChIKeyTXKGVVBJWCHMSB-UHFFFAOYSA-N
XLogP2.63
TPSA85.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride with MolForge

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Related Compounds

3-(1-methylpiperazin-2-yl)-5-(2-phenyl-1,3-thiazol-4-yl)-1,2,4-oxadiazole
CID 120960263
5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960912
5-[4-(1,3-dithian-2-yl)phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120958918
5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957632
5-(4-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957626
5-[5-(2-chlorophenyl)-1,2-oxazol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956487
3-(1-methylpiperazin-2-yl)-5-[3-(1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120961460
5-(1,3-dihydro-2-benzofuran-5-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120961614
3-(1-methylpiperazin-2-yl)-5-[4-(methylsulfanylmethyl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120955943
5-imidazo[1,2-a]pyridin-6-yl-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120957845
2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole
CID 2811159
4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline;hydrochloride
CID 120961396

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (CID 120957765) is 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is CN1CCNCC1c1noc(-c2csc(-c3ccc4c(c3)OCCO4)n2)n1.Cl.
What is the InChIKey of 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is TXKGVVBJWCHMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S.ClH/c1-23-5-4-19-9-13(23)16-21-17(26-22-16)12-10-27-18(20-12)11-2-3-14-15(8-11)25-7-6-24-14;/h2-3,8,10,13,19H,4-7,9H2,1H3;1H.
What are the key properties of 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 421.91 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120957765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).