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

C19H19N5O2S — CID 143765642

IUPAC5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfanyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cccc(Sn3cc(N4CCNCC4)c4ncccc43)c2N1
InChIInChI=1S/C19H19N5O2S/c25-17-12-26-15-4-1-5-16(19(15)22-17)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)
InChIKeyDEIMECPUUYGRPR-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.33
Rot. Bonds3

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

5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfanyl-4H-1,4-benzoxazin-3-one (PubChem CID 143765642) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfanyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfanyl-4H-1,4-benzoxazin-3-one
PubChem CID143765642
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfanyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cccc(Sn3cc(N4CCNCC4)c4ncccc43)c2N1
InChIInChI=1S/C19H19N5O2S/c25-17-12-26-15-4-1-5-16(19(15)22-17)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)
InChIKeyDEIMECPUUYGRPR-UHFFFAOYSA-N
XLogP2.33
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfanyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfanyl-4H-1,4-benzoxazin-3-one (CID 143765642) is 5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfanyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfanyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfanyl-4H-1,4-benzoxazin-3-one is O=C1COc2cccc(Sn3cc(N4CCNCC4)c4ncccc43)c2N1.
What is the InChIKey of 5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfanyl-4H-1,4-benzoxazin-3-one?
The InChIKey is DEIMECPUUYGRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c25-17-12-26-15-4-1-5-16(19(15)22-17)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)sulfanyl-4H-1,4-benzoxazin-3-one?
5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfanyl-4H-1,4-benzoxazin-3-one has a molecular weight of 381.46 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfanyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 143765642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).