1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C26H20N4O2S — CID 645250

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C26H20N4O2S/c31-24(30-22-11-5-1-7-17(22)13-14-18-8-2-6-12-23(18)30)16-33-26-29-28-25(32-26)20-15-27-21-10-4-3-9-19(20)21/h1-12,15,27H,13-14,16H2
InChIKeyDIPLADCLJYNRDD-UHFFFAOYSA-N
MW452.54 g/mol
LogP5.77
Rot. Bonds4

About 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 645250) has the molecular formula C26H20N4O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID645250
Molecular FormulaC26H20N4O2S
Molecular Weight452.54 g/mol
Exact Mass452.13
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C26H20N4O2S/c31-24(30-22-11-5-1-7-17(22)13-14-18-8-2-6-12-23(18)30)16-33-26-29-28-25(32-26)20-15-27-21-10-4-3-9-19(20)21/h1-12,15,27H,13-14,16H2
InChIKeyDIPLADCLJYNRDD-UHFFFAOYSA-N
XLogP5.77
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 645250) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is DIPLADCLJYNRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O2S/c31-24(30-22-11-5-1-7-17(22)13-14-18-8-2-6-12-23(18)30)16-33-26-29-28-25(32-26)20-15-27-21-10-4-3-9-19(20)21/h1-12,15,27H,13-14,16H2.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 452.54 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 645250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).