3-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one

C14H14ClN3O2S — CID 42932136

IUPAC3-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one
SMILESO=C1NCCCCC1Sc1nnc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C14H14ClN3O2S/c15-10-5-3-4-9(8-10)13-17-18-14(20-13)21-11-6-1-2-7-16-12(11)19/h3-5,8,11H,1-2,6-7H2,(H,16,19)
InChIKeyAEPLBNGADDNNGL-UHFFFAOYSA-N
MW323.81 g/mol
LogP3.15
Rot. Bonds3

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

3-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one (PubChem CID 42932136) has the molecular formula C14H14ClN3O2S and a molecular weight of 323.81 g/mol. Its IUPAC name is 3-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one.

Molecular Properties

Compound Name3-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one
PubChem CID42932136
Molecular FormulaC14H14ClN3O2S
Molecular Weight323.81 g/mol
Exact Mass323.05
IUPAC Name3-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one
SMILESO=C1NCCCCC1Sc1nnc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C14H14ClN3O2S/c15-10-5-3-4-9(8-10)13-17-18-14(20-13)21-11-6-1-2-7-16-12(11)19/h3-5,8,11H,1-2,6-7H2,(H,16,19)
InChIKeyAEPLBNGADDNNGL-UHFFFAOYSA-N
XLogP3.15
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 7417603
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cycloheptan-1-one
CID 42945292
(2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 7907124
(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]cyclohexan-1-one
CID 7861362
(2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cycloheptylpropanamide
CID 9382630
(3R)-3-[5-(3-chlorophenyl)tetrazol-2-yl]azepan-2-one
CID 38955733
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanamine
CID 39357852
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
CID 7661147
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 861507
3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]azepan-2-one
CID 51304237
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 2155789
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide
CID 78867192

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one?
The IUPAC name of 3-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one (CID 42932136) is 3-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one.
What is the SMILES notation for 3-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one?
The canonical SMILES for 3-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one is O=C1NCCCCC1Sc1nnc(-c2cccc(Cl)c2)o1.
What is the InChIKey of 3-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one?
The InChIKey is AEPLBNGADDNNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2S/c15-10-5-3-4-9(8-10)13-17-18-14(20-13)21-11-6-1-2-7-16-12(11)19/h3-5,8,11H,1-2,6-7H2,(H,16,19).
What are the key properties of 3-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one?
3-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one has a molecular weight of 323.81 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one is sourced from PubChem (CID 42932136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).