[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone

C22H25N3O5S — CID 90642728

IUPAC[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCC(Cc3nc(-c4ccsc4)no3)C2)c(OC)c1OC
InChIInChI=1S/C22H25N3O5S/c1-27-17-7-6-16(19(28-2)20(17)29-3)22(26)25-9-4-5-14(12-25)11-18-23-21(24-30-18)15-8-10-31-13-15/h6-8,10,13-14H,4-5,9,11-12H2,1-3H3
InChIKeyQUYGWOWKOFUGPH-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.92
Rot. Bonds7

About [3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone

[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone (PubChem CID 90642728) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is [3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
PubChem CID90642728
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCC(Cc3nc(-c4ccsc4)no3)C2)c(OC)c1OC
InChIInChI=1S/C22H25N3O5S/c1-27-17-7-6-16(19(28-2)20(17)29-3)22(26)25-9-4-5-14(12-25)11-18-23-21(24-30-18)15-8-10-31-13-15/h6-8,10,13-14H,4-5,9,11-12H2,1-3H3
InChIKeyQUYGWOWKOFUGPH-UHFFFAOYSA-N
XLogP3.92
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2-methoxyphenyl)-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 90642556
2-(4-methoxy-3-methylphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
CID 90642729
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
CID 99879009
(Z)-3-(3,4-dimethoxyphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 90642582
3-chloro-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]propan-1-one
CID 90642546
(5-methylpyrazin-2-yl)-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 90642723
oxan-4-yl 3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxylate
CID 90642733
2-propyl-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]pentan-1-one
CID 90642532
[2-methyl-1-oxo-1-[(3R)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]propan-2-yl] acetate
CID 99878997
3-cyclohexyl-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]propan-1-one
CID 90642538
[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 90642498
(3-phenyl-1H-pyrazol-5-yl)-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 90642502

Frequently Asked Questions

What is the IUPAC name of [3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone?
The IUPAC name of [3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone (CID 90642728) is [3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone.
What is the SMILES notation for [3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone?
The canonical SMILES for [3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCCC(Cc3nc(-c4ccsc4)no3)C2)c(OC)c1OC.
What is the InChIKey of [3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone?
The InChIKey is QUYGWOWKOFUGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-27-17-7-6-16(19(28-2)20(17)29-3)22(26)25-9-4-5-14(12-25)11-18-23-21(24-30-18)15-8-10-31-13-15/h6-8,10,13-14H,4-5,9,11-12H2,1-3H3.
What are the key properties of [3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone?
[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone has a molecular weight of 443.53 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone is sourced from PubChem (CID 90642728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).