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

C24H27N3O4S — CID 42890766

IUPAC1-[2-(4-methoxyphenyl)azepan-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)N3CCCCCC3c3ccc(OC)cc3)o2)cc1
InChIInChI=1S/C24H27N3O4S/c1-29-19-11-7-17(8-12-19)21-6-4-3-5-15-27(21)22(28)16-32-24-26-25-23(31-24)18-9-13-20(30-2)14-10-18/h7-14,21H,3-6,15-16H2,1-2H3
InChIKeyZRJLJXPNTSKHQX-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.99
Rot. Bonds7

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

1-[2-(4-methoxyphenyl)azepan-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 42890766) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)azepan-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)azepan-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID42890766
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name1-[2-(4-methoxyphenyl)azepan-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)N3CCCCCC3c3ccc(OC)cc3)o2)cc1
InChIInChI=1S/C24H27N3O4S/c1-29-19-11-7-17(8-12-19)21-6-4-3-5-15-27(21)22(28)16-32-24-26-25-23(31-24)18-9-13-20(30-2)14-10-18/h7-14,21H,3-6,15-16H2,1-2H3
InChIKeyZRJLJXPNTSKHQX-UHFFFAOYSA-N
XLogP4.99
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 860263
2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3554440
2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 25414271
2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 25414273
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 39806555
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]ethanone
CID 39687325
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1071905
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1172936
N-cyclopropyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2710942
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 41194186
1-[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide
CID 78706857
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)azepan-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[2-(4-methoxyphenyl)azepan-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 42890766) is 1-[2-(4-methoxyphenyl)azepan-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)azepan-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[2-(4-methoxyphenyl)azepan-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is COc1ccc(-c2nnc(SCC(=O)N3CCCCCC3c3ccc(OC)cc3)o2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)azepan-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is ZRJLJXPNTSKHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-29-19-11-7-17(8-12-19)21-6-4-3-5-15-27(21)22(28)16-32-24-26-25-23(31-24)18-9-13-20(30-2)14-10-18/h7-14,21H,3-6,15-16H2,1-2H3.
What are the key properties of 1-[2-(4-methoxyphenyl)azepan-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-[2-(4-methoxyphenyl)azepan-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 453.56 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)azepan-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 42890766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).