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

C22H26N4O2S — CID 86950891

IUPAC2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-propyl-1,4-diazepan-1-yl)ethanone
SMILESCCCN1CCCN(C(=O)CSc2nnc(-c3ccc4ccccc4c3)o2)CC1
InChIInChI=1S/C22H26N4O2S/c1-2-10-25-11-5-12-26(14-13-25)20(27)16-29-22-24-23-21(28-22)19-9-8-17-6-3-4-7-18(17)15-19/h3-4,6-9,15H,2,5,10-14,16H2,1H3
InChIKeyBKBBZVSVZRUMJG-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.93
Rot. Bonds6

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

2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-propyl-1,4-diazepan-1-yl)ethanone (PubChem CID 86950891) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-propyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-propyl-1,4-diazepan-1-yl)ethanone
PubChem CID86950891
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-propyl-1,4-diazepan-1-yl)ethanone
SMILESCCCN1CCCN(C(=O)CSc2nnc(-c3ccc4ccccc4c3)o2)CC1
InChIInChI=1S/C22H26N4O2S/c1-2-10-25-11-5-12-26(14-13-25)20(27)16-29-22-24-23-21(28-22)19-9-8-17-6-3-4-7-18(17)15-19/h3-4,6-9,15H,2,5,10-14,16H2,1H3
InChIKeyBKBBZVSVZRUMJG-UHFFFAOYSA-N
XLogP3.93
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 4617947
1-(azepan-1-yl)-3-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 3707481
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 78769545
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
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 27917011
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 861518
N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4044383
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 859932
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 859583
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone;hydrochloride
CID 18776208

Frequently Asked Questions

What is the IUPAC name of 2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-propyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-propyl-1,4-diazepan-1-yl)ethanone (CID 86950891) is 2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-propyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-propyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-propyl-1,4-diazepan-1-yl)ethanone is CCCN1CCCN(C(=O)CSc2nnc(-c3ccc4ccccc4c3)o2)CC1.
What is the InChIKey of 2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-propyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is BKBBZVSVZRUMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-2-10-25-11-5-12-26(14-13-25)20(27)16-29-22-24-23-21(28-22)19-9-8-17-6-3-4-7-18(17)15-19/h3-4,6-9,15H,2,5,10-14,16H2,1H3.
What are the key properties of 2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-propyl-1,4-diazepan-1-yl)ethanone?
2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-propyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 410.54 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-propyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 86950891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).