[2-(cycloheptylamino)-2-oxoethyl] 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

C21H24N2O5S — CID 33286311

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 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
SMILESO=C(COC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)NC1CCCCCC1
InChIInChI=1S/C21H24N2O5S/c24-19(22-16-9-3-1-2-4-10-16)14-28-20(25)13-23-17-11-5-7-15-8-6-12-18(21(15)17)29(23,26)27/h5-8,11-12,16H,1-4,9-10,13-14H2,(H,22,24)
InChIKeyKPPPFBDAQSHPHS-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.73
Rot. Bonds5

About [2-(cycloheptylamino)-2-oxoethyl] 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

[2-(cycloheptylamino)-2-oxoethyl] 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 (PubChem CID 33286311) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 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.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 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
PubChem CID33286311
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 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
SMILESO=C(COC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)NC1CCCCCC1
InChIInChI=1S/C21H24N2O5S/c24-19(22-16-9-3-1-2-4-10-16)14-28-20(25)13-23-17-11-5-7-15-8-6-12-18(21(15)17)29(23,26)27/h5-8,11-12,16H,1-4,9-10,13-14H2,(H,22,24)
InChIKeyKPPPFBDAQSHPHS-UHFFFAOYSA-N
XLogP2.73
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(1,2,3,4-tetrahydronaphthalen-1-ylamino)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 55322251
[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
[2-oxo-2-(pentan-3-ylamino)ethyl] 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 7829408
N-(8-azabicyclo[3.2.1]octan-3-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)acetamide;hydrochloride
CID 119457098
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-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7365109
cis-(1S,3R)-3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120675530
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-methoxyacetamide
CID 47129391
N-cycloheptyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591837
[2-(4-methylphenyl)-2-oxoethyl] 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 31803226
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-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide
CID 8020813
N-[1-(aminomethyl)cyclopentyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 119566451

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 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?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 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 33286311) is [2-(cycloheptylamino)-2-oxoethyl] 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.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 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?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 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 is O=C(COC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 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?
The InChIKey is KPPPFBDAQSHPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c24-19(22-16-9-3-1-2-4-10-16)14-28-20(25)13-23-17-11-5-7-15-8-6-12-18(21(15)17)29(23,26)27/h5-8,11-12,16H,1-4,9-10,13-14H2,(H,22,24).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 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?
[2-(cycloheptylamino)-2-oxoethyl] 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 has a molecular weight of 416.50 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 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 is sourced from PubChem (CID 33286311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).