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

C25H32N4O4S — CID 56617211

IUPAC3-[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
SMILESCOc1ccccc1N1CCN(CCCCN2Sc3ccc4c(c3NC2=O)OCCCO4)CC1
InChIInChI=1S/C25H32N4O4S/c1-31-20-8-3-2-7-19(20)28-15-13-27(14-16-28)11-4-5-12-29-25(30)26-23-22(34-29)10-9-21-24(23)33-18-6-17-32-21/h2-3,7-10H,4-6,11-18H2,1H3,(H,26,30)
InChIKeyCGXBABVGCGQQNT-UHFFFAOYSA-N
MW484.62 g/mol
LogP4.31
Rot. Bonds7

About 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

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 (PubChem CID 56617211) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID56617211
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Name3-[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
SMILESCOc1ccccc1N1CCN(CCCCN2Sc3ccc4c(c3NC2=O)OCCCO4)CC1
InChIInChI=1S/C25H32N4O4S/c1-31-20-8-3-2-7-19(20)28-15-13-27(14-16-28)11-4-5-12-29-25(30)26-23-22(34-29)10-9-21-24(23)33-18-6-17-32-21/h2-3,7-10H,4-6,11-18H2,1H3,(H,26,30)
InChIKeyCGXBABVGCGQQNT-UHFFFAOYSA-N
XLogP4.31
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1N1CCN(CCCCN2Sc3ccc4c(c3NC2=O)OCCCO4)CC1.
What is the InChIKey of 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?
The InChIKey is CGXBABVGCGQQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-31-20-8-3-2-7-19(20)28-15-13-27(14-16-28)11-4-5-12-29-25(30)26-23-22(34-29)10-9-21-24(23)33-18-6-17-32-21/h2-3,7-10H,4-6,11-18H2,1H3,(H,26,30).
What are the key properties of 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?
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 has a molecular weight of 484.62 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56617211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).