5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one

C19H19N5O4S — CID 25193015

IUPAC5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cccc(S(=O)(=O)n3cc(N4CCNCC4)c4ncccc43)c2N1
InChIInChI=1S/C19H19N5O4S/c25-17-12-28-15-4-1-5-16(19(15)22-17)29(26,27)24-11-14(23-9-7-20-8-10-23)18-13(24)3-2-6-21-18/h1-6,11,20H,7-10,12H2,(H,22,25)
InChIKeyUGJYEYBOAVEYBK-UHFFFAOYSA-N
MW413.46 g/mol
LogP1.01
Rot. Bonds3

About 5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one

5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 25193015) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is 5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID25193015
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Name5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cccc(S(=O)(=O)n3cc(N4CCNCC4)c4ncccc43)c2N1
InChIInChI=1S/C19H19N5O4S/c25-17-12-28-15-4-1-5-16(19(15)22-17)29(26,27)24-11-14(23-9-7-20-8-10-23)18-13(24)3-2-6-21-18/h1-6,11,20H,7-10,12H2,(H,22,25)
InChIKeyUGJYEYBOAVEYBK-UHFFFAOYSA-N
XLogP1.01
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one (CID 25193015) is 5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one is O=C1COc2cccc(S(=O)(=O)n3cc(N4CCNCC4)c4ncccc43)c2N1.
What is the InChIKey of 5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is UGJYEYBOAVEYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S/c25-17-12-28-15-4-1-5-16(19(15)22-17)29(26,27)24-11-14(23-9-7-20-8-10-23)18-13(24)3-2-6-21-18/h1-6,11,20H,7-10,12H2,(H,22,25).
What are the key properties of 5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 413.46 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 25193015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).