1-(azocan-1-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C17H20N4O4S — CID 9345290

IUPAC1-(azocan-1-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)N1CCCCCCC1
InChIInChI=1S/C17H20N4O4S/c22-15(20-9-4-2-1-3-5-10-20)12-26-17-19-18-16(25-17)13-7-6-8-14(11-13)21(23)24/h6-8,11H,1-5,9-10,12H2
InChIKeyQNTBXAXVIPEBCT-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.53
Rot. Bonds5

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

1-(azocan-1-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 9345290) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 1-(azocan-1-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azocan-1-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID9345290
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name1-(azocan-1-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)N1CCCCCCC1
InChIInChI=1S/C17H20N4O4S/c22-15(20-9-4-2-1-3-5-10-20)12-26-17-19-18-16(25-17)13-7-6-8-14(11-13)21(23)24/h6-8,11H,1-5,9-10,12H2
InChIKeyQNTBXAXVIPEBCT-UHFFFAOYSA-N
XLogP3.53
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 7342218
N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1084433
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 55368629
1-(azepan-1-yl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 4617947
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 9344110
2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 4027158
1-piperidin-1-yl-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 7342217
N-(3-chloro-2-methylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9343713
N-[(2S)-3-methylbutan-2-yl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9344547
2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 166436144
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 859583
1-(3-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 967579

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(azocan-1-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 9345290) is 1-(azocan-1-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(azocan-1-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(azocan-1-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)N1CCCCCCC1.
What is the InChIKey of 1-(azocan-1-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is QNTBXAXVIPEBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c22-15(20-9-4-2-1-3-5-10-20)12-26-17-19-18-16(25-17)13-7-6-8-14(11-13)21(23)24/h6-8,11H,1-5,9-10,12H2.
What are the key properties of 1-(azocan-1-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(azocan-1-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 376.44 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 9345290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).