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

C25H20ClN3O3S — CID 1155282

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
SMILESO=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C25H20ClN3O3S/c26-19-11-13-20(14-12-19)31-15-23-27-28-25(32-23)33-16-24(30)29-21-7-3-1-5-17(21)9-10-18-6-2-4-8-22(18)29/h1-8,11-14H,9-10,15-16H2
InChIKeyYHOQKQPKENHJIQ-UHFFFAOYSA-N
MW477.97 g/mol
LogP5.86
Rot. Bonds6

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

2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone (PubChem CID 1155282) has the molecular formula C25H20ClN3O3S and a molecular weight of 477.97 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
PubChem CID1155282
Molecular FormulaC25H20ClN3O3S
Molecular Weight477.97 g/mol
Exact Mass477.09
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
SMILESO=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C25H20ClN3O3S/c26-19-11-13-20(14-12-19)31-15-23-27-28-25(32-23)33-16-24(30)29-21-7-3-1-5-17(21)9-10-18-6-2-4-8-22(18)29/h1-8,11-14H,9-10,15-16H2
InChIKeyYHOQKQPKENHJIQ-UHFFFAOYSA-N
XLogP5.86
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.97
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone (CID 1155282) is 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone is O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The InChIKey is YHOQKQPKENHJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O3S/c26-19-11-13-20(14-12-19)31-15-23-27-28-25(32-23)33-16-24(30)29-21-7-3-1-5-17(21)9-10-18-6-2-4-8-22(18)29/h1-8,11-14H,9-10,15-16H2.
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone has a molecular weight of 477.97 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone is sourced from PubChem (CID 1155282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).