2-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one

C19H19N3O6S — CID 7600736

IUPAC2-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C19H19N3O6S/c23-17(20-9-11-21(12-10-20)19(25)15-5-3-13-28-15)7-8-22-18(24)14-4-1-2-6-16(14)29(22,26)27/h1-6,13H,7-12H2
InChIKeyURCNUVDWPRMQFX-UHFFFAOYSA-N
MW417.44 g/mol
LogP0.80
Rot. Bonds4

About 2-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 7600736) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID7600736
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name2-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C19H19N3O6S/c23-17(20-9-11-21(12-10-20)19(25)15-5-3-13-28-15)7-8-22-18(24)14-4-1-2-6-16(14)29(22,26)27/h1-6,13H,7-12H2
InChIKeyURCNUVDWPRMQFX-UHFFFAOYSA-N
XLogP0.80
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

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Related Compounds

2-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600731
2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600728
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 2391505
3-(azepan-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109030070
6-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 113202549
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109024550
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-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2-methylphenyl)butane-1,4-dione
CID 110414523
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796632
1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-4-prop-2-enylquinoxaline-2,3-dione
CID 46375698
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2419646
3-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 23793377

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 7600736) is 2-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 2-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is URCNUVDWPRMQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c23-17(20-9-11-21(12-10-20)19(25)15-5-3-13-28-15)7-8-22-18(24)14-4-1-2-6-16(14)29(22,26)27/h1-6,13H,7-12H2.
What are the key properties of 2-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 417.44 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 7600736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).