1-(azepan-1-yl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

C20H21N3O2S — CID 4617947

IUPAC1-(azepan-1-yl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccc3ccccc3c2)o1)N1CCCCCC1
InChIInChI=1S/C20H21N3O2S/c24-18(23-11-5-1-2-6-12-23)14-26-20-22-21-19(25-20)17-10-9-15-7-3-4-8-16(15)13-17/h3-4,7-10,13H,1-2,5-6,11-12,14H2
InChIKeySQRDHAXIMMOCAN-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.38
Rot. Bonds4

About 1-(azepan-1-yl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

1-(azepan-1-yl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (PubChem CID 4617947) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
PubChem CID4617947
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name1-(azepan-1-yl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccc3ccccc3c2)o1)N1CCCCCC1
InChIInChI=1S/C20H21N3O2S/c24-18(23-11-5-1-2-6-12-23)14-26-20-22-21-19(25-20)17-10-9-15-7-3-4-8-16(15)13-17/h3-4,7-10,13H,1-2,5-6,11-12,14H2
InChIKeySQRDHAXIMMOCAN-UHFFFAOYSA-N
XLogP4.38
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(azepan-1-yl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone with MolForge

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Related Compounds

2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 4027158
1-(azepan-1-yl)-3-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 3707481
2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-propyl-1,4-diazepan-1-yl)ethanone
CID 86950891
2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4019395
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 654962
1-piperidin-1-yl-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 7342217
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 859932
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 861518
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 859583
1-(azocan-1-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 9345290
1-(azepan-1-yl)-2-naphthalen-2-ylsulfanylethanone
CID 56736237
2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 7342218

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (CID 4617947) is 1-(azepan-1-yl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is O=C(CSc1nnc(-c2ccc3ccccc3c2)o1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is SQRDHAXIMMOCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c24-18(23-11-5-1-2-6-12-23)14-26-20-22-21-19(25-20)17-10-9-15-7-3-4-8-16(15)13-17/h3-4,7-10,13H,1-2,5-6,11-12,14H2.
What are the key properties of 1-(azepan-1-yl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
1-(azepan-1-yl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 367.47 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 4617947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).