5-[4-(1,3-dithian-2-yl)phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

C17H23ClN4OS2 — CID 120958918

IUPAC5-[4-(1,3-dithian-2-yl)phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCN1CCNCC1c1noc(-c2ccc(C3SCCCS3)cc2)n1.Cl
InChIInChI=1S/C17H22N4OS2.ClH/c1-21-8-7-18-11-14(21)15-19-16(22-20-15)12-3-5-13(6-4-12)17-23-9-2-10-24-17;/h3-6,14,17-18H,2,7-11H2,1H3;1H
InChIKeyNTZKVBQTBDIRSW-UHFFFAOYSA-N
MW398.99 g/mol
LogP3.60
Rot. Bonds3

About 5-[4-(1,3-dithian-2-yl)phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

5-[4-(1,3-dithian-2-yl)phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120958918) has the molecular formula C17H23ClN4OS2 and a molecular weight of 398.99 g/mol. Its IUPAC name is 5-[4-(1,3-dithian-2-yl)phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[4-(1,3-dithian-2-yl)phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120958918
Molecular FormulaC17H23ClN4OS2
Molecular Weight398.99 g/mol
Exact Mass398.10
IUPAC Name5-[4-(1,3-dithian-2-yl)phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCN1CCNCC1c1noc(-c2ccc(C3SCCCS3)cc2)n1.Cl
InChIInChI=1S/C17H22N4OS2.ClH/c1-21-8-7-18-11-14(21)15-19-16(22-20-15)12-3-5-13(6-4-12)17-23-9-2-10-24-17;/h3-6,14,17-18H,2,7-11H2,1H3;1H
InChIKeyNTZKVBQTBDIRSW-UHFFFAOYSA-N
XLogP3.60
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.99
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[4-(1,3-dithian-2-yl)phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride with MolForge

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Related Compounds

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
3-(1-methylpiperazin-2-yl)-5-(4-propylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 120957261
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
3-(1-methylpiperazin-2-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120960614
3-(1-methylpiperazin-2-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazole
CID 120958353
N,N-dimethyl-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide;hydrochloride
CID 120960636
3-(1-methylpiperazin-2-yl)-5-[4-(5-methylpyrazol-1-yl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120960454
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-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazole
CID 120957840
1-[4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]diazinane-3,6-dione
CID 120959285

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-dithian-2-yl)phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[4-(1,3-dithian-2-yl)phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (CID 120958918) is 5-[4-(1,3-dithian-2-yl)phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[4-(1,3-dithian-2-yl)phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[4-(1,3-dithian-2-yl)phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is CN1CCNCC1c1noc(-c2ccc(C3SCCCS3)cc2)n1.Cl.
What is the InChIKey of 5-[4-(1,3-dithian-2-yl)phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is NTZKVBQTBDIRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS2.ClH/c1-21-8-7-18-11-14(21)15-19-16(22-20-15)12-3-5-13(6-4-12)17-23-9-2-10-24-17;/h3-6,14,17-18H,2,7-11H2,1H3;1H.
What are the key properties of 5-[4-(1,3-dithian-2-yl)phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
5-[4-(1,3-dithian-2-yl)phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 398.99 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-dithian-2-yl)phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120958918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).