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

C24H30N4O5S — CID 59540681

IUPAC1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-hydroxypropan-2-yloxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCC(CO)Oc1cc(-c2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc(N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C24H30N4O5S/c1-15(14-29)33-18-10-16(9-17(11-18)28-5-7-34(31,32)8-6-28)20-13-26-23-21(27-20)19(12-25-23)22(30)24(2,3)4/h9-13,15,29H,5-8,14H2,1-4H3,(H,25,26)
InChIKeyDOAAMXIQIUPWHR-UHFFFAOYSA-N
MW486.59 g/mol
LogP2.85
Rot. Bonds6

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

1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-hydroxypropan-2-yloxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (PubChem CID 59540681) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-hydroxypropan-2-yloxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-hydroxypropan-2-yloxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
PubChem CID59540681
Molecular FormulaC24H30N4O5S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC Name1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-hydroxypropan-2-yloxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCC(CO)Oc1cc(-c2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc(N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C24H30N4O5S/c1-15(14-29)33-18-10-16(9-17(11-18)28-5-7-34(31,32)8-6-28)20-13-26-23-21(27-20)19(12-25-23)22(30)24(2,3)4/h9-13,15,29H,5-8,14H2,1-4H3,(H,25,26)
InChIKeyDOAAMXIQIUPWHR-UHFFFAOYSA-N
XLogP2.85
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-hydroxypropan-2-yloxy)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-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-hydroxypropan-2-yloxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-hydroxypropan-2-yloxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (CID 59540681) is 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-hydroxypropan-2-yloxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-hydroxypropan-2-yloxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-hydroxypropan-2-yloxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is CC(CO)Oc1cc(-c2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc(N2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-hydroxypropan-2-yloxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The InChIKey is DOAAMXIQIUPWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5S/c1-15(14-29)33-18-10-16(9-17(11-18)28-5-7-34(31,32)8-6-28)20-13-26-23-21(27-20)19(12-25-23)22(30)24(2,3)4/h9-13,15,29H,5-8,14H2,1-4H3,(H,25,26).
What are the key properties of 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-hydroxypropan-2-yloxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-hydroxypropan-2-yloxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one has a molecular weight of 486.59 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-hydroxypropan-2-yloxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59540681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).