3-[(4-benzyl-1,4-diazepan-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C20H24N4O2S — CID 24733795

IUPAC3-[(4-benzyl-1,4-diazepan-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(CN2CCCN(Cc3ccccc3)CC2)Nc2ccccc21
InChIInChI=1S/C20H24N4O2S/c25-27(26)19-10-5-4-9-18(19)21-20(22-27)16-24-12-6-11-23(13-14-24)15-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H,21,22)
InChIKeyRAZKDVADIRINQZ-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.41
Rot. Bonds4

About 3-[(4-benzyl-1,4-diazepan-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-[(4-benzyl-1,4-diazepan-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 24733795) has the molecular formula C20H24N4O2S and a molecular weight of 384.50 g/mol. Its IUPAC name is 3-[(4-benzyl-1,4-diazepan-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[(4-benzyl-1,4-diazepan-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID24733795
Molecular FormulaC20H24N4O2S
Molecular Weight384.50 g/mol
Exact Mass384.16
IUPAC Name3-[(4-benzyl-1,4-diazepan-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(CN2CCCN(Cc3ccccc3)CC2)Nc2ccccc21
InChIInChI=1S/C20H24N4O2S/c25-27(26)19-10-5-4-9-18(19)21-20(22-27)16-24-12-6-11-23(13-14-24)15-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H,21,22)
InChIKeyRAZKDVADIRINQZ-UHFFFAOYSA-N
XLogP2.41
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4-benzyl-1,4-diazepan-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide with MolForge

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Related Compounds

3-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 24734069
4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-ethylpiperazine-1-carboxamide
CID 24733947
3-[[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]methyl]-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 24734055
3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 24734050
1-benzyl-N-cyclopropyl-N-[(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperidin-4-amine
CID 24733806
ethyl 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperidine-4-carboxylate
CID 22425605
3-(2-chloroethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 3532338
7-chloro-3-(piperazin-1-ylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride
CID 24734468
3-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 95307646
3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 94948859
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
3-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 120757833

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzyl-1,4-diazepan-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[(4-benzyl-1,4-diazepan-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 24733795) is 3-[(4-benzyl-1,4-diazepan-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[(4-benzyl-1,4-diazepan-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[(4-benzyl-1,4-diazepan-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=C(CN2CCCN(Cc3ccccc3)CC2)Nc2ccccc21.
What is the InChIKey of 3-[(4-benzyl-1,4-diazepan-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is RAZKDVADIRINQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c25-27(26)19-10-5-4-9-18(19)21-20(22-27)16-24-12-6-11-23(13-14-24)15-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H,21,22).
What are the key properties of 3-[(4-benzyl-1,4-diazepan-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[(4-benzyl-1,4-diazepan-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 384.50 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzyl-1,4-diazepan-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 24733795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).