1-[2-[3-[2-(dimethylamino)ethoxy]-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

C25H33N5O4S — CID 59540580

IUPAC1-[2-[3-[2-(dimethylamino)ethoxy]-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCN(C)CCOc1cc(-c2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc(N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C25H33N5O4S/c1-25(2,3)23(31)20-15-26-24-22(20)28-21(16-27-24)17-12-18(30-7-10-35(32,33)11-8-30)14-19(13-17)34-9-6-29(4)5/h12-16H,6-11H2,1-5H3,(H,26,27)
InChIKeyXDTQJUNJLAZIKK-UHFFFAOYSA-N
MW499.64 g/mol
LogP3.03
Rot. Bonds7

About 1-[2-[3-[2-(dimethylamino)ethoxy]-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

1-[2-[3-[2-(dimethylamino)ethoxy]-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (PubChem CID 59540580) has the molecular formula C25H33N5O4S and a molecular weight of 499.64 g/mol. Its IUPAC name is 1-[2-[3-[2-(dimethylamino)ethoxy]-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-[3-[2-(dimethylamino)ethoxy]-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
PubChem CID59540580
Molecular FormulaC25H33N5O4S
Molecular Weight499.64 g/mol
Exact Mass499.23
IUPAC Name1-[2-[3-[2-(dimethylamino)ethoxy]-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCN(C)CCOc1cc(-c2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc(N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C25H33N5O4S/c1-25(2,3)23(31)20-15-26-24-22(20)28-21(16-27-24)17-12-18(30-7-10-35(32,33)11-8-30)14-19(13-17)34-9-6-29(4)5/h12-16H,6-11H2,1-5H3,(H,26,27)
InChIKeyXDTQJUNJLAZIKK-UHFFFAOYSA-N
XLogP3.03
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-[3-[2-(dimethylamino)ethoxy]-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-(dimethylamino)ethoxy]-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-[3-[2-(dimethylamino)ethoxy]-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (CID 59540580) is 1-[2-[3-[2-(dimethylamino)ethoxy]-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-[3-[2-(dimethylamino)ethoxy]-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-[3-[2-(dimethylamino)ethoxy]-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is CN(C)CCOc1cc(-c2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc(N2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 1-[2-[3-[2-(dimethylamino)ethoxy]-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The InChIKey is XDTQJUNJLAZIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4S/c1-25(2,3)23(31)20-15-26-24-22(20)28-21(16-27-24)17-12-18(30-7-10-35(32,33)11-8-30)14-19(13-17)34-9-6-29(4)5/h12-16H,6-11H2,1-5H3,(H,26,27).
What are the key properties of 1-[2-[3-[2-(dimethylamino)ethoxy]-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
1-[2-[3-[2-(dimethylamino)ethoxy]-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one has a molecular weight of 499.64 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[2-(dimethylamino)ethoxy]-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59540580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).