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

C25H25FN4O3S2 — CID 24734494

IUPAC1-[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
SMILESO=C(Cc1ccc(F)cc1)N1CCCN(CC2=NS(=O)(=O)c3cc(-c4cccs4)ccc3N2)CC1
InChIInChI=1S/C25H25FN4O3S2/c26-20-7-4-18(5-8-20)15-25(31)30-11-2-10-29(12-13-30)17-24-27-21-9-6-19(22-3-1-14-34-22)16-23(21)35(32,33)28-24/h1,3-9,14,16H,2,10-13,15,17H2,(H,27,28)
InChIKeyPWDOOIBXHSPMLS-UHFFFAOYSA-N
MW512.63 g/mol
LogP3.84
Rot. Bonds5

About 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

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 (PubChem CID 24734494) has the molecular formula C25H25FN4O3S2 and a molecular weight of 512.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID24734494
Molecular FormulaC25H25FN4O3S2
Molecular Weight512.63 g/mol
Exact Mass512.14
IUPAC Name1-[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
SMILESO=C(Cc1ccc(F)cc1)N1CCCN(CC2=NS(=O)(=O)c3cc(-c4cccs4)ccc3N2)CC1
InChIInChI=1S/C25H25FN4O3S2/c26-20-7-4-18(5-8-20)15-25(31)30-11-2-10-29(12-13-30)17-24-27-21-9-6-19(22-3-1-14-34-22)16-23(21)35(32,33)28-24/h1,3-9,14,16H,2,10-13,15,17H2,(H,27,28)
InChIKeyPWDOOIBXHSPMLS-UHFFFAOYSA-N
XLogP3.84
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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
7-thiophen-2-yl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 24734534
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
2-(4-fluorophenyl)-1-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 71780187
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110798701
3-[(4-benzyl-1,4-diazepan-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 24733795
2-(4-fluorophenyl)-1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110423065
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 134009968
7-methyl-3-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 24734076
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 43251745

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1ccc(F)cc1)N1CCCN(CC2=NS(=O)(=O)c3cc(-c4cccs4)ccc3N2)CC1.
What is the InChIKey of 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?
The InChIKey is PWDOOIBXHSPMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3S2/c26-20-7-4-18(5-8-20)15-25(31)30-11-2-10-29(12-13-30)17-24-27-21-9-6-19(22-3-1-14-34-22)16-23(21)35(32,33)28-24/h1,3-9,14,16H,2,10-13,15,17H2,(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 512.63 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24734494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).