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

C18H23N3O3S — CID 51234701

IUPAC1-(azepan-1-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)N3CCCCCC3)o2)cc1
InChIInChI=1S/C18H23N3O3S/c1-13(17(22)21-11-5-3-4-6-12-21)25-18-20-19-16(24-18)14-7-9-15(23-2)10-8-14/h7-10,13H,3-6,11-12H2,1-2H3
InChIKeyZSOUCBMSHOMSLM-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.63
Rot. Bonds5

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

1-(azepan-1-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 51234701) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID51234701
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name1-(azepan-1-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)N3CCCCCC3)o2)cc1
InChIInChI=1S/C18H23N3O3S/c1-13(17(22)21-11-5-3-4-6-12-21)25-18-20-19-16(24-18)14-7-9-15(23-2)10-8-14/h7-10,13H,3-6,11-12H2,1-2H3
InChIKeyZSOUCBMSHOMSLM-UHFFFAOYSA-N
XLogP3.63
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7683478
(2S)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7556794
(2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 9362198
(2S)-1-(azepan-1-yl)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 9309045
(2S)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7940540
(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7241902
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 42982465
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 6472531
(2S)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7562531
(2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 42443716
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7241900
2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 17453977

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (CID 51234701) is 1-(azepan-1-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is COc1ccc(-c2nnc(SC(C)C(=O)N3CCCCCC3)o2)cc1.
What is the InChIKey of 1-(azepan-1-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is ZSOUCBMSHOMSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-13(17(22)21-11-5-3-4-6-12-21)25-18-20-19-16(24-18)14-7-9-15(23-2)10-8-14/h7-10,13H,3-6,11-12H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
1-(azepan-1-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 361.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 51234701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).