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

C21H19N3O5S — CID 2391505

IUPAC2-(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
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H19N3O5S/c25-19(22-9-11-23(12-10-22)21(26)17-7-3-13-29-17)14-24-16-6-1-4-15-5-2-8-18(20(15)16)30(24,27)28/h1-8,13H,9-12,14H2
InChIKeyFBNINDIHEIUORU-UHFFFAOYSA-N
MW425.47 g/mol
LogP1.93
Rot. Bonds3

About 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

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 (PubChem CID 2391505) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID2391505
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name2-(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
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H19N3O5S/c25-19(22-9-11-23(12-10-22)21(26)17-7-3-13-29-17)14-24-16-6-1-4-15-5-2-8-18(20(15)16)30(24,27)28/h1-8,13H,9-12,14H2
InChIKeyFBNINDIHEIUORU-UHFFFAOYSA-N
XLogP1.93
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

1-(azepan-1-yl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone
CID 3407406
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone
CID 26881703
2-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600736
2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 1452094
1-(azepan-1-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 78789970
1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-morpholin-4-ylpropane-1,3-dione
CID 108943477
1-(4-benzylpiperazin-1-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 37377595
4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-3H-1,4-benzoxazin-2-one
CID 39068775
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-phenylethyl)acetamide
CID 2346811
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone
CID 2351265
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
CID 23966626
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-phenylmethoxyacetamide
CID 32579241

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 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?
The InChIKey is FBNINDIHEIUORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c25-19(22-9-11-23(12-10-22)21(26)17-7-3-13-29-17)14-24-16-6-1-4-15-5-2-8-18(20(15)16)30(24,27)28/h1-8,13H,9-12,14H2.
What are the key properties of 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?
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 has a molecular weight of 425.47 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2391505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).