[2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone

C25H30N4O3S — CID 59540637

IUPAC[2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone
SMILESCOc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCCC4)c3n2)cc(N2CCS(=O)CC2)c1
InChIInChI=1S/C25H30N4O3S/c1-25(6-4-3-5-7-25)23(30)20-15-26-24-22(20)28-21(16-27-24)17-12-18(14-19(13-17)32-2)29-8-10-33(31)11-9-29/h12-16H,3-11H2,1-2H3,(H,26,27)
InChIKeyAYSPVRHHFGRGPX-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.36
Rot. Bonds5

About [2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone

[2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone (PubChem CID 59540637) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is [2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone.

Molecular Properties

Compound Name[2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone
PubChem CID59540637
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name[2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone
SMILESCOc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCCC4)c3n2)cc(N2CCS(=O)CC2)c1
InChIInChI=1S/C25H30N4O3S/c1-25(6-4-3-5-7-25)23(30)20-15-26-24-22(20)28-21(16-27-24)17-12-18(14-19(13-17)32-2)29-8-10-33(31)11-9-29/h12-16H,3-11H2,1-2H3,(H,26,27)
InChIKeyAYSPVRHHFGRGPX-UHFFFAOYSA-N
XLogP4.36
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone?
The IUPAC name of [2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone (CID 59540637) is [2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone.
What is the SMILES notation for [2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone?
The canonical SMILES for [2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone is COc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCCC4)c3n2)cc(N2CCS(=O)CC2)c1.
What is the InChIKey of [2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone?
The InChIKey is AYSPVRHHFGRGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-25(6-4-3-5-7-25)23(30)20-15-26-24-22(20)28-21(16-27-24)17-12-18(14-19(13-17)32-2)29-8-10-33(31)11-9-29/h12-16H,3-11H2,1-2H3,(H,26,27).
What are the key properties of [2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone?
[2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone has a molecular weight of 466.61 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone is sourced from PubChem (CID 59540637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).