4-methyl-6-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfinyl-2,3-dihydro-1,4-benzoxazine

C20H23N5O2S — CID 143765569

IUPAC4-methyl-6-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfinyl-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCOc2ccc(S(=O)n3cc(N4CCNCC4)c4ncccc43)cc21
InChIInChI=1S/C20H23N5O2S/c1-23-11-12-27-19-5-4-15(13-17(19)23)28(26)25-14-18(24-9-7-21-8-10-24)20-16(25)3-2-6-22-20/h2-6,13-14,21H,7-12H2,1H3
InChIKeyGHEPSCQJCVOJRW-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.85
Rot. Bonds3

About 4-methyl-6-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfinyl-2,3-dihydro-1,4-benzoxazine

4-methyl-6-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfinyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 143765569) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-methyl-6-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfinyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-methyl-6-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfinyl-2,3-dihydro-1,4-benzoxazine
PubChem CID143765569
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name4-methyl-6-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfinyl-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCOc2ccc(S(=O)n3cc(N4CCNCC4)c4ncccc43)cc21
InChIInChI=1S/C20H23N5O2S/c1-23-11-12-27-19-5-4-15(13-17(19)23)28(26)25-14-18(24-9-7-21-8-10-24)20-16(25)3-2-6-22-20/h2-6,13-14,21H,7-12H2,1H3
InChIKeyGHEPSCQJCVOJRW-UHFFFAOYSA-N
XLogP1.85
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-methyl-6-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfinyl-2,3-dihydro-1,4-benzoxazine 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 4-methyl-6-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfinyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-methyl-6-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfinyl-2,3-dihydro-1,4-benzoxazine (CID 143765569) is 4-methyl-6-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfinyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-methyl-6-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfinyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-methyl-6-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfinyl-2,3-dihydro-1,4-benzoxazine is CN1CCOc2ccc(S(=O)n3cc(N4CCNCC4)c4ncccc43)cc21.
What is the InChIKey of 4-methyl-6-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfinyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is GHEPSCQJCVOJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-23-11-12-27-19-5-4-15(13-17(19)23)28(26)25-14-18(24-9-7-21-8-10-24)20-16(25)3-2-6-22-20/h2-6,13-14,21H,7-12H2,1H3.
What are the key properties of 4-methyl-6-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfinyl-2,3-dihydro-1,4-benzoxazine?
4-methyl-6-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfinyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 397.50 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfinyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 143765569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).