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-(pyrazin-2-ylmethyl)acetamide

C17H14N4O3S — CID 146148205

IUPAC2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(pyrazin-2-ylmethyl)acetamide
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCc1cnccn1
InChIInChI=1S/C17H14N4O3S/c22-16(20-10-13-9-18-7-8-19-13)11-21-14-5-1-3-12-4-2-6-15(17(12)14)25(21,23)24/h1-9H,10-11H2,(H,20,22)
InChIKeyOXKXDQOTXBCXTE-UHFFFAOYSA-N
MW354.39 g/mol
LogP1.45
Rot. Bonds4

About 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-(pyrazin-2-ylmethyl)acetamide

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-(pyrazin-2-ylmethyl)acetamide (PubChem CID 146148205) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is 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-(pyrazin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(pyrazin-2-ylmethyl)acetamide
PubChem CID146148205
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(pyrazin-2-ylmethyl)acetamide
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCc1cnccn1
InChIInChI=1S/C17H14N4O3S/c22-16(20-10-13-9-18-7-8-19-13)11-21-14-5-1-3-12-4-2-6-15(17(12)14)25(21,23)24/h1-9H,10-11H2,(H,20,22)
InChIKeyOXKXDQOTXBCXTE-UHFFFAOYSA-N
XLogP1.45
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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)-N-(2-pyridin-2-ylethyl)acetamide
CID 39897529
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-pyrimidin-4-ylacetamide
CID 167915697
N-(2-amino-2-methylpropyl)-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 119627907
2-[[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]-N,N-diethylacetamide
CID 48532469
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-[3-(methylamino)propyl]acetamide
CID 119431562
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
N-(2-amino-2-ethylbutyl)-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 119641534
N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-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 55776566
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-(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
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-[(2S)-2-phenylpropyl]acetamide
CID 9456944
N-(3-amino-2-methylpropyl)-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 119995606

Frequently Asked Questions

What is the IUPAC name of 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-(pyrazin-2-ylmethyl)acetamide?
The IUPAC name of 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-(pyrazin-2-ylmethyl)acetamide (CID 146148205) is 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-(pyrazin-2-ylmethyl)acetamide.
What is the SMILES notation for 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-(pyrazin-2-ylmethyl)acetamide?
The canonical SMILES for 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-(pyrazin-2-ylmethyl)acetamide is O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCc1cnccn1.
What is the InChIKey of 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-(pyrazin-2-ylmethyl)acetamide?
The InChIKey is OXKXDQOTXBCXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c22-16(20-10-13-9-18-7-8-19-13)11-21-14-5-1-3-12-4-2-6-15(17(12)14)25(21,23)24/h1-9H,10-11H2,(H,20,22).
What are the key properties of 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-(pyrazin-2-ylmethyl)acetamide?
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-(pyrazin-2-ylmethyl)acetamide has a molecular weight of 354.39 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(pyrazin-2-ylmethyl)acetamide is sourced from PubChem (CID 146148205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).