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

C18H20N2O3S — CID 3407406

IUPAC1-(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
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCCCCC1
InChIInChI=1S/C18H20N2O3S/c21-17(19-11-3-1-2-4-12-19)13-20-15-9-5-7-14-8-6-10-16(18(14)15)24(20,22)23/h5-10H,1-4,11-13H2
InChIKeyITEGQLSYOYCTEJ-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.75
Rot. Bonds2

About 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

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 (PubChem CID 3407406) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID3407406
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name1-(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
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCCCCC1
InChIInChI=1S/C18H20N2O3S/c21-17(19-11-3-1-2-4-12-19)13-20-15-9-5-7-14-8-6-10-16(18(14)15)24(20,22)23/h5-10H,1-4,11-13H2
InChIKeyITEGQLSYOYCTEJ-UHFFFAOYSA-N
XLogP2.75
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 55340423
[2-(azepan-1-yl)-2-oxoethyl] 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
CID 7829472
1-(1,4-diazepan-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 119416147
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-(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
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119544574
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(2-methylmorpholin-4-yl)ethanone
CID 18130481
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 707076
1-(2,3-dihydro-1,4-benzothiazin-4-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 31141458
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-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 2446309
N-cycloheptyl-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 2446124
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
CID 8935787

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCCCCC1.
What is the InChIKey of 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?
The InChIKey is ITEGQLSYOYCTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c21-17(19-11-3-1-2-4-12-19)13-20-15-9-5-7-14-8-6-10-16(18(14)15)24(20,22)23/h5-10H,1-4,11-13H2.
What are the key properties of 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?
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 has a molecular weight of 344.44 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3407406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).