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

C19H18N6O4S — CID 45269959

IUPAC1-[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cnc3ccn(S(=O)(=O)c4cccc5nonc45)c3c2)CC1
InChIInChI=1S/C19H18N6O4S/c1-13(26)23-7-9-24(10-8-23)14-11-17-15(20-12-14)5-6-25(17)30(27,28)18-4-2-3-16-19(18)22-29-21-16/h2-6,11-12H,7-10H2,1H3
InChIKeyMGYBOXKIBLAENN-UHFFFAOYSA-N
MW426.46 g/mol
LogP1.48
Rot. Bonds3

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

1-[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]ethanone (PubChem CID 45269959) has the molecular formula C19H18N6O4S and a molecular weight of 426.46 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]ethanone.

Molecular Properties

Compound Name1-[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]ethanone
PubChem CID45269959
Molecular FormulaC19H18N6O4S
Molecular Weight426.46 g/mol
Exact Mass426.11
IUPAC Name1-[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cnc3ccn(S(=O)(=O)c4cccc5nonc45)c3c2)CC1
InChIInChI=1S/C19H18N6O4S/c1-13(26)23-7-9-24(10-8-23)14-11-17-15(20-12-14)5-6-25(17)30(27,28)18-4-2-3-16-19(18)22-29-21-16/h2-6,11-12H,7-10H2,1H3
InChIKeyMGYBOXKIBLAENN-UHFFFAOYSA-N
XLogP1.48
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

VU0255035
CID 24768606
[1-(2,1,3-Benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 70682148
N-(3-oxo-3-(4-(pyridin-4-yl)piperazin-1-yl)propyl)benzo[c][1,2,5]thiadiazole-5-sulfonamide
CID 42601144
1-(2-nitrophenylsulfonyl)-6-(piperazin-1-yl)-1H-pyrrolo[3,2-b]pyridine
CID 45267357
1-(benzo[c][1,2,5]oxadiazol-4-ylsulfonyl)-1H-pyrrolo[3,2-b]pyridin-6-amine
CID 45267361
4-(6-(piperazin-1-yl)-1H-pyrrolo[3,2-b]pyridin-1-ylsulfonyl)benzo[c][1,2,5]oxadiazole
CID 45269953
(4-(1-(benzo[c][1,2,5]oxadiazol-4-ylsulfonyl)-1H-pyrrolo[3,2-b]pyridin-6-yl)piperazin-1-yl)(pyridin-3-yl)methanone
CID 45270783
tert-butyl 4-(1-(2-nitrophenylsulfonyl)-1H-pyrrolo[3,2-b]pyridin-6-yl)piperazine-1-carboxylate
CID 45272502
4-(1H-pyrrolo[3,2-b]pyridin-1-ylsulfonyl)benzo[c][1,2,5]oxadiazole
CID 45272508
1-(4-(1-(benzo[c][1,2,5]oxadiazol-4-ylsulfonyl)-1H-pyrrolo[3,2-b]pyridin-6-yl)piperazin-1-yl)-2-(methylamino)ethanone
CID 45272515
1-(2,1,3-Benzoxadiazole-4-sulfonyl)-N-(pyridin-3-YL)piperidine-4-carboxamide
CID 9551102
[1-(2,1,3-Benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 62706007

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]ethanone?
The IUPAC name of 1-[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]ethanone (CID 45269959) is 1-[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]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]ethanone?
The canonical SMILES for 1-[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]ethanone is CC(=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]ethanone?
The InChIKey is MGYBOXKIBLAENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4S/c1-13(26)23-7-9-24(10-8-23)14-11-17-15(20-12-14)5-6-25(17)30(27,28)18-4-2-3-16-19(18)22-29-21-16/h2-6,11-12H,7-10H2,1H3.
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]ethanone?
1-[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]ethanone has a molecular weight of 426.46 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 9 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]ethanone is sourced from PubChem (CID 45269959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).