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

C25H30N4O4S — CID 59540673

IUPAC[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone
SMILESCOc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCCC4)c3n2)cc(N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C25H30N4O4S/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)33-2)29-8-10-34(31,32)11-9-29/h12-16H,3-11H2,1-2H3,(H,26,27)
InChIKeyRSXNJWQCHHBTJT-UHFFFAOYSA-N
MW482.61 g/mol
LogP4.02
Rot. Bonds5

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

[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone (PubChem CID 59540673) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is [2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone.

Molecular Properties

Compound Name[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone
PubChem CID59540673
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone
SMILESCOc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCCC4)c3n2)cc(N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C25H30N4O4S/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)33-2)29-8-10-34(31,32)11-9-29/h12-16H,3-11H2,1-2H3,(H,26,27)
InChIKeyRSXNJWQCHHBTJT-UHFFFAOYSA-N
XLogP4.02
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone?
The IUPAC name of [2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone (CID 59540673) is [2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone.
What is the SMILES notation for [2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone?
The canonical SMILES for [2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-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)(=O)CC2)c1.
What is the InChIKey of [2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone?
The InChIKey is RSXNJWQCHHBTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/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)33-2)29-8-10-34(31,32)11-9-29/h12-16H,3-11H2,1-2H3,(H,26,27).
What are the key properties of [2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone?
[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone has a molecular weight of 482.61 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone is sourced from PubChem (CID 59540673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).