1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(1,3-thiazol-4-yl)ethanone

C25H23N5OS — CID 45230434

IUPAC1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1cscn1)N1CCCC(c2nc(-c3ccncc3)ncc2-c2ccccc2)C1
InChIInChI=1S/C25H23N5OS/c31-23(13-21-16-32-17-28-21)30-12-4-7-20(15-30)24-22(18-5-2-1-3-6-18)14-27-25(29-24)19-8-10-26-11-9-19/h1-3,5-6,8-11,14,16-17,20H,4,7,12-13,15H2
InChIKeyKYXBWEXYGRGJBU-UHFFFAOYSA-N
MW441.56 g/mol
LogP4.61
Rot. Bonds5

About 1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(1,3-thiazol-4-yl)ethanone

1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(1,3-thiazol-4-yl)ethanone (PubChem CID 45230434) has the molecular formula C25H23N5OS and a molecular weight of 441.56 g/mol. Its IUPAC name is 1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(1,3-thiazol-4-yl)ethanone
PubChem CID45230434
Molecular FormulaC25H23N5OS
Molecular Weight441.56 g/mol
Exact Mass441.16
IUPAC Name1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1cscn1)N1CCCC(c2nc(-c3ccncc3)ncc2-c2ccccc2)C1
InChIInChI=1S/C25H23N5OS/c31-23(13-21-16-32-17-28-21)30-12-4-7-20(15-30)24-22(18-5-2-1-3-6-18)14-27-25(29-24)19-8-10-26-11-9-19/h1-3,5-6,8-11,14,16-17,20H,4,7,12-13,15H2
InChIKeyKYXBWEXYGRGJBU-UHFFFAOYSA-N
XLogP4.61
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(1,3-thiazol-4-yl)ethanone (CID 45230434) is 1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(1,3-thiazol-4-yl)ethanone is O=C(Cc1cscn1)N1CCCC(c2nc(-c3ccncc3)ncc2-c2ccccc2)C1.
What is the InChIKey of 1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(1,3-thiazol-4-yl)ethanone?
The InChIKey is KYXBWEXYGRGJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5OS/c31-23(13-21-16-32-17-28-21)30-12-4-7-20(15-30)24-22(18-5-2-1-3-6-18)14-27-25(29-24)19-8-10-26-11-9-19/h1-3,5-6,8-11,14,16-17,20H,4,7,12-13,15H2.
What are the key properties of 1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(1,3-thiazol-4-yl)ethanone?
1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(1,3-thiazol-4-yl)ethanone has a molecular weight of 441.56 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 45230434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).