1,3-benzodioxol-5-yl-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]methanone

C24H22N4O5S2 — CID 24734481

IUPAC1,3-benzodioxol-5-yl-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(CC2=NS(=O)(=O)c3cc(-c4cccs4)ccc3N2)CC1
InChIInChI=1S/C24H22N4O5S2/c29-24(17-4-6-19-20(12-17)33-15-32-19)28-9-7-27(8-10-28)14-23-25-18-5-3-16(21-2-1-11-34-21)13-22(18)35(30,31)26-23/h1-6,11-13H,7-10,14-15H2,(H,25,26)
InChIKeySNBNMQKEAXDTQV-UHFFFAOYSA-N
MW510.60 g/mol
LogP3.11
Rot. Bonds4

About 1,3-benzodioxol-5-yl-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]methanone (PubChem CID 24734481) has the molecular formula C24H22N4O5S2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]methanone
PubChem CID24734481
Molecular FormulaC24H22N4O5S2
Molecular Weight510.60 g/mol
Exact Mass510.10
IUPAC Name1,3-benzodioxol-5-yl-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(CC2=NS(=O)(=O)c3cc(-c4cccs4)ccc3N2)CC1
InChIInChI=1S/C24H22N4O5S2/c29-24(17-4-6-19-20(12-17)33-15-32-19)28-9-7-27(8-10-28)14-23-25-18-5-3-16(21-2-1-11-34-21)13-22(18)35(30,31)26-23/h1-6,11-13H,7-10,14-15H2,(H,25,26)
InChIKeySNBNMQKEAXDTQV-UHFFFAOYSA-N
XLogP3.11
TPSA100.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1,3-benzodioxol-5-yl-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]propan-1-one
CID 24734487
1-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 24734494
1,3-benzodioxol-5-yl-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone;hydrochloride
CID 71780263
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
1,3-benzodioxol-5-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 17483209
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone
CID 3981821
7-methyl-3-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 24734076
1,3-benzodioxol-5-yl-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 36949198
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
1,3-benzodioxol-5-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642805
1,3-benzodioxol-5-yl-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]methanone
CID 50822593

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]methanone (CID 24734481) is 1,3-benzodioxol-5-yl-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCN(CC2=NS(=O)(=O)c3cc(-c4cccs4)ccc3N2)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is SNBNMQKEAXDTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S2/c29-24(17-4-6-19-20(12-17)33-15-32-19)28-9-7-27(8-10-28)14-23-25-18-5-3-16(21-2-1-11-34-21)13-22(18)35(30,31)26-23/h1-6,11-13H,7-10,14-15H2,(H,25,26).
What are the key properties of 1,3-benzodioxol-5-yl-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 510.60 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 24734481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).