3-(1-methylpiperazin-2-yl)-5-(4H-thieno[3,2-c]chromen-2-yl)-1,2,4-oxadiazole;hydrochloride

C18H19ClN4O2S — CID 120956729

IUPAC3-(1-methylpiperazin-2-yl)-5-(4H-thieno[3,2-c]chromen-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCN1CCNCC1c1noc(-c2cc3c(s2)-c2ccccc2OC3)n1.Cl
InChIInChI=1S/C18H18N4O2S.ClH/c1-22-7-6-19-9-13(22)17-20-18(24-21-17)15-8-11-10-23-14-5-3-2-4-12(14)16(11)25-15;/h2-5,8,13,19H,6-7,9-10H2,1H3;1H
InChIKeyFYLPWXWXAKCJEO-UHFFFAOYSA-N
MW390.90 g/mol
LogP3.36
Rot. Bonds2

About 3-(1-methylpiperazin-2-yl)-5-(4H-thieno[3,2-c]chromen-2-yl)-1,2,4-oxadiazole;hydrochloride

3-(1-methylpiperazin-2-yl)-5-(4H-thieno[3,2-c]chromen-2-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120956729) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is 3-(1-methylpiperazin-2-yl)-5-(4H-thieno[3,2-c]chromen-2-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-(1-methylpiperazin-2-yl)-5-(4H-thieno[3,2-c]chromen-2-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120956729
Molecular FormulaC18H19ClN4O2S
Molecular Weight390.90 g/mol
Exact Mass390.09
IUPAC Name3-(1-methylpiperazin-2-yl)-5-(4H-thieno[3,2-c]chromen-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCN1CCNCC1c1noc(-c2cc3c(s2)-c2ccccc2OC3)n1.Cl
InChIInChI=1S/C18H18N4O2S.ClH/c1-22-7-6-19-9-13(22)17-20-18(24-21-17)15-8-11-10-23-14-5-3-2-4-12(14)16(11)25-15;/h2-5,8,13,19H,6-7,9-10H2,1H3;1H
InChIKeyFYLPWXWXAKCJEO-UHFFFAOYSA-N
XLogP3.36
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959013
5-(2,3-difluorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956485
5-(2-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960657
5-[5-(2-chlorophenyl)-1,2-oxazol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956487
5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960912
5-(5-ethyl-4-methylthiophen-2-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120958930
3-(1-methylpiperazin-2-yl)-5-(2-pyridin-2-yl-1,3-thiazol-5-yl)-1,2,4-oxadiazole
CID 120957910
3-(1-methylpiperazin-2-yl)-5-(2-piperidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 120957007
3-(1-methylpiperazin-2-yl)-5-quinolin-8-yl-1,2,4-oxadiazole
CID 120956638
3-(1-methylpiperazin-2-yl)-5-(2-methylquinolin-3-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960478
5-(1,3-dihydro-2-benzofuran-5-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120961614
5-(3-bromo-2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960185

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperazin-2-yl)-5-(4H-thieno[3,2-c]chromen-2-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-(1-methylpiperazin-2-yl)-5-(4H-thieno[3,2-c]chromen-2-yl)-1,2,4-oxadiazole;hydrochloride (CID 120956729) is 3-(1-methylpiperazin-2-yl)-5-(4H-thieno[3,2-c]chromen-2-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-(1-methylpiperazin-2-yl)-5-(4H-thieno[3,2-c]chromen-2-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-(1-methylpiperazin-2-yl)-5-(4H-thieno[3,2-c]chromen-2-yl)-1,2,4-oxadiazole;hydrochloride is CN1CCNCC1c1noc(-c2cc3c(s2)-c2ccccc2OC3)n1.Cl.
What is the InChIKey of 3-(1-methylpiperazin-2-yl)-5-(4H-thieno[3,2-c]chromen-2-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is FYLPWXWXAKCJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S.ClH/c1-22-7-6-19-9-13(22)17-20-18(24-21-17)15-8-11-10-23-14-5-3-2-4-12(14)16(11)25-15;/h2-5,8,13,19H,6-7,9-10H2,1H3;1H.
What are the key properties of 3-(1-methylpiperazin-2-yl)-5-(4H-thieno[3,2-c]chromen-2-yl)-1,2,4-oxadiazole;hydrochloride?
3-(1-methylpiperazin-2-yl)-5-(4H-thieno[3,2-c]chromen-2-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 390.90 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperazin-2-yl)-5-(4H-thieno[3,2-c]chromen-2-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120956729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).