2-[(3-methoxyphenyl)methyl]-5-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-1,3,4-oxadiazole

C23H23N3O3S — CID 73386635

IUPAC2-[(3-methoxyphenyl)methyl]-5-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-1,3,4-oxadiazole
SMILESCOc1cccc(Cc2nnc(-c3sc4ccccc4c3OC3CCNCC3)o2)c1
InChIInChI=1S/C23H23N3O3S/c1-27-17-6-4-5-15(13-17)14-20-25-26-23(29-20)22-21(28-16-9-11-24-12-10-16)18-7-2-3-8-19(18)30-22/h2-8,13,16,24H,9-12,14H2,1H3
InChIKeyRWKJYYGODHUKPP-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.68
Rot. Bonds6

About 2-[(3-methoxyphenyl)methyl]-5-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-1,3,4-oxadiazole

2-[(3-methoxyphenyl)methyl]-5-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-1,3,4-oxadiazole (PubChem CID 73386635) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl]-5-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl]-5-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-1,3,4-oxadiazole
PubChem CID73386635
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name2-[(3-methoxyphenyl)methyl]-5-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-1,3,4-oxadiazole
SMILESCOc1cccc(Cc2nnc(-c3sc4ccccc4c3OC3CCNCC3)o2)c1
InChIInChI=1S/C23H23N3O3S/c1-27-17-6-4-5-15(13-17)14-20-25-26-23(29-20)22-21(28-16-9-11-24-12-10-16)18-7-2-3-8-19(18)30-22/h2-8,13,16,24H,9-12,14H2,1H3
InChIKeyRWKJYYGODHUKPP-UHFFFAOYSA-N
XLogP4.68
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl]-5-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-methoxyphenyl)methyl]-5-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-1,3,4-oxadiazole (CID 73386635) is 2-[(3-methoxyphenyl)methyl]-5-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl]-5-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl]-5-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-1,3,4-oxadiazole is COc1cccc(Cc2nnc(-c3sc4ccccc4c3OC3CCNCC3)o2)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl]-5-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-1,3,4-oxadiazole?
The InChIKey is RWKJYYGODHUKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-27-17-6-4-5-15(13-17)14-20-25-26-23(29-20)22-21(28-16-9-11-24-12-10-16)18-7-2-3-8-19(18)30-22/h2-8,13,16,24H,9-12,14H2,1H3.
What are the key properties of 2-[(3-methoxyphenyl)methyl]-5-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-1,3,4-oxadiazole?
2-[(3-methoxyphenyl)methyl]-5-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-1,3,4-oxadiazole has a molecular weight of 421.52 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methyl]-5-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 73386635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).