1-[4-hydroxy-4-(4H-quinazolin-3-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one

C21H25N3O2S — CID 141360639

IUPAC1-[4-hydroxy-4-(4H-quinazolin-3-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CCC(O)(CN2C=Nc3ccccc3C2)CC1
InChIInChI=1S/C21H25N3O2S/c25-20(8-7-18-5-3-13-27-18)24-11-9-21(26,10-12-24)15-23-14-17-4-1-2-6-19(17)22-16-23/h1-6,13,16,26H,7-12,14-15H2
InChIKeyKPHXIKODYRHXJG-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.21
Rot. Bonds5

About 1-[4-hydroxy-4-(4H-quinazolin-3-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one

1-[4-hydroxy-4-(4H-quinazolin-3-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 141360639) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-[4-hydroxy-4-(4H-quinazolin-3-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-hydroxy-4-(4H-quinazolin-3-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID141360639
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name1-[4-hydroxy-4-(4H-quinazolin-3-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CCC(O)(CN2C=Nc3ccccc3C2)CC1
InChIInChI=1S/C21H25N3O2S/c25-20(8-7-18-5-3-13-27-18)24-11-9-21(26,10-12-24)15-23-14-17-4-1-2-6-19(17)22-16-23/h1-6,13,16,26H,7-12,14-15H2
InChIKeyKPHXIKODYRHXJG-UHFFFAOYSA-N
XLogP3.21
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-(4H-quinazolin-3-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[4-hydroxy-4-(4H-quinazolin-3-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one (CID 141360639) is 1-[4-hydroxy-4-(4H-quinazolin-3-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[4-hydroxy-4-(4H-quinazolin-3-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[4-hydroxy-4-(4H-quinazolin-3-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one is O=C(CCc1cccs1)N1CCC(O)(CN2C=Nc3ccccc3C2)CC1.
What is the InChIKey of 1-[4-hydroxy-4-(4H-quinazolin-3-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is KPHXIKODYRHXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c25-20(8-7-18-5-3-13-27-18)24-11-9-21(26,10-12-24)15-23-14-17-4-1-2-6-19(17)22-16-23/h1-6,13,16,26H,7-12,14-15H2.
What are the key properties of 1-[4-hydroxy-4-(4H-quinazolin-3-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
1-[4-hydroxy-4-(4H-quinazolin-3-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 383.52 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-(4H-quinazolin-3-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 141360639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).