2-[(4-benzylpiperidin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C25H25N3OS — CID 2461264

IUPAC2-[(4-benzylpiperidin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCC(Cc3ccccc3)CC2)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C25H25N3OS/c29-24-23-21(20-9-5-2-6-10-20)17-30-25(23)27-22(26-24)16-28-13-11-19(12-14-28)15-18-7-3-1-4-8-18/h1-10,17,19H,11-16H2,(H,26,27,29)
InChIKeyPTKOYJFFSSUAOM-UHFFFAOYSA-N
MW415.56 g/mol
LogP5.11
Rot. Bonds5

About 2-[(4-benzylpiperidin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(4-benzylpiperidin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2461264) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[(4-benzylpiperidin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-benzylpiperidin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2461264
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC Name2-[(4-benzylpiperidin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCC(Cc3ccccc3)CC2)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C25H25N3OS/c29-24-23-21(20-9-5-2-6-10-20)17-30-25(23)27-22(26-24)16-28-13-11-19(12-14-28)15-18-7-3-1-4-8-18/h1-10,17,19H,11-16H2,(H,26,27,29)
InChIKeyPTKOYJFFSSUAOM-UHFFFAOYSA-N
XLogP5.11
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperidin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-benzylpiperidin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 2461264) is 2-[(4-benzylpiperidin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-benzylpiperidin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-benzylpiperidin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(CN2CCC(Cc3ccccc3)CC2)nc2scc(-c3ccccc3)c12.
What is the InChIKey of 2-[(4-benzylpiperidin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PTKOYJFFSSUAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS/c29-24-23-21(20-9-5-2-6-10-20)17-30-25(23)27-22(26-24)16-28-13-11-19(12-14-28)15-18-7-3-1-4-8-18/h1-10,17,19H,11-16H2,(H,26,27,29).
What are the key properties of 2-[(4-benzylpiperidin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(4-benzylpiperidin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 415.56 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperidin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2461264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).