11-(azepan-1-yl)-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-5-one

C12H14N6OS — CID 95915870

IUPAC11-(azepan-1-yl)-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-5-one
SMILESO=c1[nH]nc2c3sc(N4CCCCCC4)nc3ncn12
InChIInChI=1S/C12H14N6OS/c19-11-16-15-10-8-9(13-7-18(10)11)14-12(20-8)17-5-3-1-2-4-6-17/h7H,1-6H2,(H,16,19)
InChIKeyJMZAXUHWYCVQQE-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.41
Rot. Bonds1

About 11-(azepan-1-yl)-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-5-one

11-(azepan-1-yl)-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-5-one (PubChem CID 95915870) has the molecular formula C12H14N6OS and a molecular weight of 290.35 g/mol. Its IUPAC name is 11-(azepan-1-yl)-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-5-one.

Molecular Properties

Compound Name11-(azepan-1-yl)-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-5-one
PubChem CID95915870
Molecular FormulaC12H14N6OS
Molecular Weight290.35 g/mol
Exact Mass290.09
IUPAC Name11-(azepan-1-yl)-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-5-one
SMILESO=c1[nH]nc2c3sc(N4CCCCCC4)nc3ncn12
InChIInChI=1S/C12H14N6OS/c19-11-16-15-10-8-9(13-7-18(10)11)14-12(20-8)17-5-3-1-2-4-6-17/h7H,1-6H2,(H,16,19)
InChIKeyJMZAXUHWYCVQQE-UHFFFAOYSA-N
XLogP1.41
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-(azepan-1-yl)-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-5-one with MolForge

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Related Compounds

N-(2,4-dimethylphenyl)-2-(5-oxo-11-piperidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
CID 50844971
N-(4-chloro-2-fluorophenyl)-2-(5-oxo-11-piperidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
CID 50843547
2,6-di(piperidin-1-yl)-1,3,5-thiadiazin-4-one
CID 15063235
N-cyclohexyl-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785191
N-[2-(4-chlorophenyl)ethyl]-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
CID 50845022
6-[(1-hydroxy-4-methylcyclohexyl)methyl]-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 126803353
N-(2-chlorophenyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785149
N-butan-2-yl-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 51369155
N-(2-chloro-4-methylphenyl)-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
CID 50844882
3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-5-one
CID 68658828
6-methyl-2-piperidin-1-yl-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
CID 95928455
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
CID 50845020

Frequently Asked Questions

What is the IUPAC name of 11-(azepan-1-yl)-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-5-one?
The IUPAC name of 11-(azepan-1-yl)-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-5-one (CID 95915870) is 11-(azepan-1-yl)-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-5-one.
What is the SMILES notation for 11-(azepan-1-yl)-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-5-one?
The canonical SMILES for 11-(azepan-1-yl)-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-5-one is O=c1[nH]nc2c3sc(N4CCCCCC4)nc3ncn12.
What is the InChIKey of 11-(azepan-1-yl)-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-5-one?
The InChIKey is JMZAXUHWYCVQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6OS/c19-11-16-15-10-8-9(13-7-18(10)11)14-12(20-8)17-5-3-1-2-4-6-17/h7H,1-6H2,(H,16,19).
What are the key properties of 11-(azepan-1-yl)-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-5-one?
11-(azepan-1-yl)-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-5-one has a molecular weight of 290.35 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(azepan-1-yl)-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-5-one is sourced from PubChem (CID 95915870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).