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

C25H21N3O2S — CID 1139569

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1cccc(-c2nnc(SCC(=O)N3c4ccccc4CCc4ccccc43)o2)c1
InChIInChI=1S/C25H21N3O2S/c1-17-7-6-10-20(15-17)24-26-27-25(30-24)31-16-23(29)28-21-11-4-2-8-18(21)13-14-19-9-3-5-12-22(19)28/h2-12,15H,13-14,16H2,1H3
InChIKeyRKJIVUGWQSBPKT-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.60
Rot. Bonds4

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

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 1139569) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID1139569
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1cccc(-c2nnc(SCC(=O)N3c4ccccc4CCc4ccccc43)o2)c1
InChIInChI=1S/C25H21N3O2S/c1-17-7-6-10-20(15-17)24-26-27-25(30-24)31-16-23(29)28-21-11-4-2-8-18(21)13-14-19-9-3-5-12-22(19)28/h2-12,15H,13-14,16H2,1H3
InChIKeyRKJIVUGWQSBPKT-UHFFFAOYSA-N
XLogP5.60
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
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1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 9345514
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N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
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1-(1-benzofuran-2-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7682773
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 1139569) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-methylphenyl)-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-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is Cc1cccc(-c2nnc(SCC(=O)N3c4ccccc4CCc4ccccc43)o2)c1.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is RKJIVUGWQSBPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-17-7-6-10-20(15-17)24-26-27-25(30-24)31-16-23(29)28-21-11-4-2-8-18(21)13-14-19-9-3-5-12-22(19)28/h2-12,15H,13-14,16H2,1H3.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 427.53 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 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-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 1139569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).