5-[4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide

C25H25N3O3S — CID 26340490

IUPAC5-[4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
SMILESO=C(NCc1cccnc1)c1cc2cc(C3(O)CCN(Cc4ccsc4)CC3)ccc2o1
InChIInChI=1S/C25H25N3O3S/c29-24(27-15-18-2-1-8-26-14-18)23-13-20-12-21(3-4-22(20)31-23)25(30)6-9-28(10-7-25)16-19-5-11-32-17-19/h1-5,8,11-14,17,30H,6-7,9-10,15-16H2,(H,27,29)
InChIKeyWXRUHXFVLKNFQI-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.30
Rot. Bonds6

About 5-[4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide

5-[4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 26340490) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 5-[4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
PubChem CID26340490
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name5-[4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
SMILESO=C(NCc1cccnc1)c1cc2cc(C3(O)CCN(Cc4ccsc4)CC3)ccc2o1
InChIInChI=1S/C25H25N3O3S/c29-24(27-15-18-2-1-8-26-14-18)23-13-20-12-21(3-4-22(20)31-23)25(30)6-9-28(10-7-25)16-19-5-11-32-17-19/h1-5,8,11-14,17,30H,6-7,9-10,15-16H2,(H,27,29)
InChIKeyWXRUHXFVLKNFQI-UHFFFAOYSA-N
XLogP4.30
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide (CID 26340490) is 5-[4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide is O=C(NCc1cccnc1)c1cc2cc(C3(O)CCN(Cc4ccsc4)CC3)ccc2o1.
What is the InChIKey of 5-[4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is WXRUHXFVLKNFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c29-24(27-15-18-2-1-8-26-14-18)23-13-20-12-21(3-4-22(20)31-23)25(30)6-9-28(10-7-25)16-19-5-11-32-17-19/h1-5,8,11-14,17,30H,6-7,9-10,15-16H2,(H,27,29).
What are the key properties of 5-[4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide?
5-[4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 26340490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).