7-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one

C17H18N4O4 — CID 120957544

IUPAC7-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one
SMILESCN1CCNCC1c1noc(COc2ccc3ccc(=O)oc3c2)n1
InChIInChI=1S/C17H18N4O4/c1-21-7-6-18-9-13(21)17-19-15(25-20-17)10-23-12-4-2-11-3-5-16(22)24-14(11)8-12/h2-5,8,13,18H,6-7,9-10H2,1H3
InChIKeyOCWNGDDHZHKDSM-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.33
Rot. Bonds4

About 7-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one

7-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one (PubChem CID 120957544) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 7-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name7-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one
PubChem CID120957544
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name7-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one
SMILESCN1CCNCC1c1noc(COc2ccc3ccc(=O)oc3c2)n1
InChIInChI=1S/C17H18N4O4/c1-21-7-6-18-9-13(21)17-19-15(25-20-17)10-23-12-4-2-11-3-5-16(22)24-14(11)8-12/h2-5,8,13,18H,6-7,9-10H2,1H3
InChIKeyOCWNGDDHZHKDSM-UHFFFAOYSA-N
XLogP1.33
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methoxyphenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959693
5-[(4-methoxyphenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959692
5-[(3-fluorophenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959053
1-[3-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]ethanone
CID 120958379
3-(1-methylpiperazin-2-yl)-5-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 120959377
5-[(2-ethylphenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960641
5-[(2,5-dichlorophenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960201
5-[(2,6-dichlorophenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959616
5-[2-(3-methylphenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957592
5-[(4-ethoxyphenyl)sulfanylmethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120961186
3-(1-methylpiperazin-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)phenoxy]methyl]-1,2,4-oxadiazole
CID 120958537
4-methoxy-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 120956782

Frequently Asked Questions

What is the IUPAC name of 7-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one?
The IUPAC name of 7-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one (CID 120957544) is 7-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one.
What is the SMILES notation for 7-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one?
The canonical SMILES for 7-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one is CN1CCNCC1c1noc(COc2ccc3ccc(=O)oc3c2)n1.
What is the InChIKey of 7-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one?
The InChIKey is OCWNGDDHZHKDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-21-7-6-18-9-13(21)17-19-15(25-20-17)10-23-12-4-2-11-3-5-16(22)24-14(11)8-12/h2-5,8,13,18H,6-7,9-10H2,1H3.
What are the key properties of 7-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one?
7-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one has a molecular weight of 342.36 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one is sourced from PubChem (CID 120957544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).