2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-[1,3]dioxolo[4,5-g][1,2,4]benzothiadiazin-3-one

C22H26N4O4S — CID 56638196

IUPAC2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-[1,3]dioxolo[4,5-g][1,2,4]benzothiadiazin-3-one
SMILESCOc1ccccc1N1CCN(CCN2Sc3cc4c(cc3N(C)C2=O)OCO4)CC1
InChIInChI=1S/C22H26N4O4S/c1-23-17-13-19-20(30-15-29-19)14-21(17)31-26(22(23)27)12-9-24-7-10-25(11-8-24)16-5-3-4-6-18(16)28-2/h3-6,13-14H,7-12,15H2,1-2H3
InChIKeyXNNQEDJWXMSFJQ-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.12
Rot. Bonds5

About 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-[1,3]dioxolo[4,5-g][1,2,4]benzothiadiazin-3-one

2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-[1,3]dioxolo[4,5-g][1,2,4]benzothiadiazin-3-one (PubChem CID 56638196) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-[1,3]dioxolo[4,5-g][1,2,4]benzothiadiazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-[1,3]dioxolo[4,5-g][1,2,4]benzothiadiazin-3-one
PubChem CID56638196
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-[1,3]dioxolo[4,5-g][1,2,4]benzothiadiazin-3-one
SMILESCOc1ccccc1N1CCN(CCN2Sc3cc4c(cc3N(C)C2=O)OCO4)CC1
InChIInChI=1S/C22H26N4O4S/c1-23-17-13-19-20(30-15-29-19)14-21(17)31-26(22(23)27)12-9-24-7-10-25(11-8-24)16-5-3-4-6-18(16)28-2/h3-6,13-14H,7-12,15H2,1-2H3
InChIKeyXNNQEDJWXMSFJQ-UHFFFAOYSA-N
XLogP3.12
TPSA57.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4H-1,2,4-benzothiadiazin-3-one
CID 56622049
1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methoxyphenyl)piperazine
CID 101093529
1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-phenylpyridin-2-one
CID 98040637
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-1,3-benzoxazin-4-one;dihydrochloride
CID 139612892
1-(2-methoxyphenyl)-4-[2-(triazol-2-yl)ethyl]piperazine
CID 155941923
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,8,9,10-tetrahydro-[1,4]dioxepino[2,3-f][1,2,4]benzothiadiazin-2-one
CID 56617211
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
2,3-dihydroxybutanedioic acid;7-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5H-[1,3]dioxolo[4,5-f]indole
CID 21796
1-(2-(18F)fluoroethyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]imidazolidine-2,4-dione
CID 54755411
2-(1,3-benzodioxol-5-yl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 46248991
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388653
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol;dihydrochloride
CID 71671571

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-[1,3]dioxolo[4,5-g][1,2,4]benzothiadiazin-3-one?
The IUPAC name of 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-[1,3]dioxolo[4,5-g][1,2,4]benzothiadiazin-3-one (CID 56638196) is 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-[1,3]dioxolo[4,5-g][1,2,4]benzothiadiazin-3-one.
What is the SMILES notation for 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-[1,3]dioxolo[4,5-g][1,2,4]benzothiadiazin-3-one?
The canonical SMILES for 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-[1,3]dioxolo[4,5-g][1,2,4]benzothiadiazin-3-one is COc1ccccc1N1CCN(CCN2Sc3cc4c(cc3N(C)C2=O)OCO4)CC1.
What is the InChIKey of 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-[1,3]dioxolo[4,5-g][1,2,4]benzothiadiazin-3-one?
The InChIKey is XNNQEDJWXMSFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-23-17-13-19-20(30-15-29-19)14-21(17)31-26(22(23)27)12-9-24-7-10-25(11-8-24)16-5-3-4-6-18(16)28-2/h3-6,13-14H,7-12,15H2,1-2H3.
What are the key properties of 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-[1,3]dioxolo[4,5-g][1,2,4]benzothiadiazin-3-one?
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-[1,3]dioxolo[4,5-g][1,2,4]benzothiadiazin-3-one has a molecular weight of 442.54 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4-methyl-[1,3]dioxolo[4,5-g][1,2,4]benzothiadiazin-3-one is sourced from PubChem (CID 56638196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).