2-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one

C21H24N3O4S+ — CID 7600731

IUPAC2-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C21H23N3O4S/c25-20(23-14-12-22(13-15-23)16-17-6-2-1-3-7-17)10-11-24-21(26)18-8-4-5-9-19(18)29(24,27)28/h1-9H,10-16H2/p+1
InChIKeyJRKDKGWLVXUOCQ-UHFFFAOYSA-O
MW414.51 g/mol
LogP0.15
Rot. Bonds5

About 2-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 7600731) has the molecular formula C21H24N3O4S+ and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID7600731
Molecular FormulaC21H24N3O4S+
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name2-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C21H23N3O4S/c25-20(23-14-12-22(13-15-23)16-17-6-2-1-3-7-17)10-11-24-21(26)18-8-4-5-9-19(18)29(24,27)28/h1-9H,10-16H2/p+1
InChIKeyJRKDKGWLVXUOCQ-UHFFFAOYSA-O
XLogP0.15
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

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Related Compounds

2-[3-(azepan-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600690
2-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600736
2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600728
2-[4-(4-benzylpiperazin-4-ium-1-yl)-4-oxobutyl]isoindole-1,3-dione chloride
CID 44657834
2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600733
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid
CID 6473224
2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 131934206
1,1-dioxo-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1,2-benzothiazol-3-one
CID 134143021
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
2-(2-morpholin-4-yl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 736241
2-[3-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 166201703
1-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]benzo[cd]indol-2-one
CID 4219905

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 7600731) is 2-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 2-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is JRKDKGWLVXUOCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N3O4S/c25-20(23-14-12-22(13-15-23)16-17-6-2-1-3-7-17)10-11-24-21(26)18-8-4-5-9-19(18)29(24,27)28/h1-9H,10-16H2/p+1.
What are the key properties of 2-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 414.51 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 7600731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).