2-phenyl-5-[1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole

C21H22N6O3S — CID 55988104

IUPAC2-phenyl-5-[1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole
SMILESCC(c1nnc(-c2ccccc2)o1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C21H22N6O3S/c1-15(20-24-25-21(30-20)16-6-3-2-4-7-16)26-10-12-27(13-11-26)31(28,29)18-14-23-19-17(18)8-5-9-22-19/h2-9,14-15H,10-13H2,1H3,(H,22,23)
InChIKeyWQMYFADXMQUMIP-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.68
Rot. Bonds5

About 2-phenyl-5-[1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole

2-phenyl-5-[1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole (PubChem CID 55988104) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-phenyl-5-[1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-phenyl-5-[1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole
PubChem CID55988104
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name2-phenyl-5-[1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole
SMILESCC(c1nnc(-c2ccccc2)o1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C21H22N6O3S/c1-15(20-24-25-21(30-20)16-6-3-2-4-7-16)26-10-12-27(13-11-26)31(28,29)18-14-23-19-17(18)8-5-9-22-19/h2-9,14-15H,10-13H2,1H3,(H,22,23)
InChIKeyWQMYFADXMQUMIP-UHFFFAOYSA-N
XLogP2.68
TPSA108.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanoic acid
CID 125149524
2-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-phenyl-1,3,4-oxadiazole
CID 31873148
3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 55989267
2-[1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 43074720
2-[1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 55387528
3-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 47067815
2,6-dimethyl-4-[4-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]sulfonylmorpholine
CID 55600929
2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 41231423
N-(1-cyanocyclohexyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide
CID 55988494
5-phenyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 55988290
3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 47068629
3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 61171970

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-phenyl-5-[1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole (CID 55988104) is 2-phenyl-5-[1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-phenyl-5-[1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-phenyl-5-[1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole is CC(c1nnc(-c2ccccc2)o1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1.
What is the InChIKey of 2-phenyl-5-[1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole?
The InChIKey is WQMYFADXMQUMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-15(20-24-25-21(30-20)16-6-3-2-4-7-16)26-10-12-27(13-11-26)31(28,29)18-14-23-19-17(18)8-5-9-22-19/h2-9,14-15H,10-13H2,1H3,(H,22,23).
What are the key properties of 2-phenyl-5-[1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole?
2-phenyl-5-[1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole has a molecular weight of 438.51 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 55988104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).