1-[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-2-(methylamino)ethanone

C20H21N7O4S — CID 45272515

IUPAC1-[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCN(c2cnc3ccn(S(=O)(=O)c4cccc5nonc45)c3c2)CC1
InChIInChI=1S/C20H21N7O4S/c1-21-13-19(28)26-9-7-25(8-10-26)14-11-17-15(22-12-14)5-6-27(17)32(29,30)18-4-2-3-16-20(18)24-31-23-16/h2-6,11-12,21H,7-10,13H2,1H3
InChIKeyHTBMQONCNMWJNN-UHFFFAOYSA-N
MW455.50 g/mol
LogP0.68
Rot. Bonds5

About 1-[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-2-(methylamino)ethanone

1-[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-2-(methylamino)ethanone (PubChem CID 45272515) has the molecular formula C20H21N7O4S and a molecular weight of 455.50 g/mol. Its IUPAC name is 1-[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-2-(methylamino)ethanone
PubChem CID45272515
Molecular FormulaC20H21N7O4S
Molecular Weight455.50 g/mol
Exact Mass455.14
IUPAC Name1-[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCN(c2cnc3ccn(S(=O)(=O)c4cccc5nonc45)c3c2)CC1
InChIInChI=1S/C20H21N7O4S/c1-21-13-19(28)26-9-7-25(8-10-26)14-11-17-15(22-12-14)5-6-27(17)32(29,30)18-4-2-3-16-20(18)24-31-23-16/h2-6,11-12,21H,7-10,13H2,1H3
InChIKeyHTBMQONCNMWJNN-UHFFFAOYSA-N
XLogP0.68
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-2-(methylamino)ethanone?
The IUPAC name of 1-[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-2-(methylamino)ethanone (CID 45272515) is 1-[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-2-(methylamino)ethanone is CNCC(=O)N1CCN(c2cnc3ccn(S(=O)(=O)c4cccc5nonc45)c3c2)CC1.
What is the InChIKey of 1-[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-2-(methylamino)ethanone?
The InChIKey is HTBMQONCNMWJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O4S/c1-21-13-19(28)26-9-7-25(8-10-26)14-11-17-15(22-12-14)5-6-27(17)32(29,30)18-4-2-3-16-20(18)24-31-23-16/h2-6,11-12,21H,7-10,13H2,1H3.
What are the key properties of 1-[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-2-(methylamino)ethanone?
1-[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-2-(methylamino)ethanone has a molecular weight of 455.50 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 45272515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).