2-(5-methylthiophen-2-yl)-5-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3,4-oxadiazole

C22H27N3O4S — CID 95849872

IUPAC2-(5-methylthiophen-2-yl)-5-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3,4-oxadiazole
SMILESCOc1cc(CN2CCC[C@H](c3nnc(-c4ccc(C)s4)o3)C2)cc(OC)c1OC
InChIInChI=1S/C22H27N3O4S/c1-14-7-8-19(30-14)22-24-23-21(29-22)16-6-5-9-25(13-16)12-15-10-17(26-2)20(28-4)18(11-15)27-3/h7-8,10-11,16H,5-6,9,12-13H2,1-4H3/t16-/m0/s1
InChIKeyCNDRJTQTRFZJLG-INIZCTEOSA-N
MW429.54 g/mol
LogP4.51
Rot. Bonds7

About 2-(5-methylthiophen-2-yl)-5-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3,4-oxadiazole

2-(5-methylthiophen-2-yl)-5-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3,4-oxadiazole (PubChem CID 95849872) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-(5-methylthiophen-2-yl)-5-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(5-methylthiophen-2-yl)-5-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3,4-oxadiazole
PubChem CID95849872
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name2-(5-methylthiophen-2-yl)-5-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3,4-oxadiazole
SMILESCOc1cc(CN2CCC[C@H](c3nnc(-c4ccc(C)s4)o3)C2)cc(OC)c1OC
InChIInChI=1S/C22H27N3O4S/c1-14-7-8-19(30-14)22-24-23-21(29-22)16-6-5-9-25(13-16)12-15-10-17(26-2)20(28-4)18(11-15)27-3/h7-8,10-11,16H,5-6,9,12-13H2,1-4H3/t16-/m0/s1
InChIKeyCNDRJTQTRFZJLG-INIZCTEOSA-N
XLogP4.51
TPSA69.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole
CID 92559574
1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-ol
CID 2838185
2-[(3R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazole
CID 92563198
[(3R)-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-thiophen-3-ylmethanone
CID 92559499
[3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-thiophen-3-ylmethanone
CID 110235585
2-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 110243034
2-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole
CID 92559523
2-[(3R)-1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole
CID 92590169
2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 110235552
2-[(3S)-1-[(4-methylphenyl)methyl]piperidin-3-yl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 95849799
2-[(3S)-1-benzylpiperidin-3-yl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 95849713
2-(4-methyl-1,3-thiazol-5-yl)-5-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-2-yl]-1,3,4-oxadiazole
CID 110217514

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylthiophen-2-yl)-5-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(5-methylthiophen-2-yl)-5-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3,4-oxadiazole (CID 95849872) is 2-(5-methylthiophen-2-yl)-5-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(5-methylthiophen-2-yl)-5-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(5-methylthiophen-2-yl)-5-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3,4-oxadiazole is COc1cc(CN2CCC[C@H](c3nnc(-c4ccc(C)s4)o3)C2)cc(OC)c1OC.
What is the InChIKey of 2-(5-methylthiophen-2-yl)-5-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3,4-oxadiazole?
The InChIKey is CNDRJTQTRFZJLG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-14-7-8-19(30-14)22-24-23-21(29-22)16-6-5-9-25(13-16)12-15-10-17(26-2)20(28-4)18(11-15)27-3/h7-8,10-11,16H,5-6,9,12-13H2,1-4H3/t16-/m0/s1.
What are the key properties of 2-(5-methylthiophen-2-yl)-5-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3,4-oxadiazole?
2-(5-methylthiophen-2-yl)-5-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3,4-oxadiazole has a molecular weight of 429.54 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylthiophen-2-yl)-5-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 95849872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).