[2-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]azepan-1-yl]-thiophen-2-ylmethanone

C21H22N2O3S — CID 110214505

IUPAC[2-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]azepan-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(-c2cc(C3CCCCCN3C(=O)c3cccs3)on2)cc1
InChIInChI=1S/C21H22N2O3S/c1-25-16-10-8-15(9-11-16)17-14-19(26-22-17)18-6-3-2-4-12-23(18)21(24)20-7-5-13-27-20/h5,7-11,13-14,18H,2-4,6,12H2,1H3
InChIKeyJNSKWSFWFKKNEI-UHFFFAOYSA-N
MW382.49 g/mol
LogP5.17
Rot. Bonds4

About [2-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]azepan-1-yl]-thiophen-2-ylmethanone

[2-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]azepan-1-yl]-thiophen-2-ylmethanone (PubChem CID 110214505) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]azepan-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[2-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]azepan-1-yl]-thiophen-2-ylmethanone
PubChem CID110214505
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name[2-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]azepan-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(-c2cc(C3CCCCCN3C(=O)c3cccs3)on2)cc1
InChIInChI=1S/C21H22N2O3S/c1-25-16-10-8-15(9-11-16)17-14-19(26-22-17)18-6-3-2-4-12-23(18)21(24)20-7-5-13-27-20/h5,7-11,13-14,18H,2-4,6,12H2,1H3
InChIKeyJNSKWSFWFKKNEI-UHFFFAOYSA-N
XLogP5.17
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 93049705
[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 92893460
[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methanone
CID 51611901
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 51612927
2-(4-methoxyphenyl)-1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]ethanone
CID 110219894
N-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78844859
[2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methanone
CID 110120704
N-(3-chloro-4-fluorophenyl)-5-[1-(thiophene-2-carbonyl)piperidin-2-yl]-1,2-oxazole-3-carboxamide
CID 46948198
[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 92736273
[(2R)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 95057587
[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]-[2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 50809265
(3-phenyl-1,2-oxazol-5-yl)-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 51612891

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]azepan-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [2-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]azepan-1-yl]-thiophen-2-ylmethanone (CID 110214505) is [2-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]azepan-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [2-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]azepan-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]azepan-1-yl]-thiophen-2-ylmethanone is COc1ccc(-c2cc(C3CCCCCN3C(=O)c3cccs3)on2)cc1.
What is the InChIKey of [2-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]azepan-1-yl]-thiophen-2-ylmethanone?
The InChIKey is JNSKWSFWFKKNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-25-16-10-8-15(9-11-16)17-14-19(26-22-17)18-6-3-2-4-12-23(18)21(24)20-7-5-13-27-20/h5,7-11,13-14,18H,2-4,6,12H2,1H3.
What are the key properties of [2-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]azepan-1-yl]-thiophen-2-ylmethanone?
[2-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]azepan-1-yl]-thiophen-2-ylmethanone has a molecular weight of 382.49 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]azepan-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 110214505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).