[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone

C20H19N3OS — CID 53137583

IUPAC[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCC(c2ccnc(-c3ccccc3)n2)C1
InChIInChI=1S/C20H19N3OS/c24-20(18-9-5-13-25-18)23-12-4-8-16(14-23)17-10-11-21-19(22-17)15-6-2-1-3-7-15/h1-3,5-7,9-11,13,16H,4,8,12,14H2
InChIKeyKYMGNCHWHYTXLD-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.22
Rot. Bonds3

About [3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone

[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 53137583) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is [3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone
PubChem CID53137583
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCC(c2ccnc(-c3ccccc3)n2)C1
InChIInChI=1S/C20H19N3OS/c24-20(18-9-5-13-25-18)23-12-4-8-16(14-23)17-10-11-21-19(22-17)15-6-2-1-3-7-15/h1-3,5-7,9-11,13,16H,4,8,12,14H2
InChIKeyKYMGNCHWHYTXLD-UHFFFAOYSA-N
XLogP4.22
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone (CID 53137583) is [3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCCC(c2ccnc(-c3ccccc3)n2)C1.
What is the InChIKey of [3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is KYMGNCHWHYTXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c24-20(18-9-5-13-25-18)23-12-4-8-16(14-23)17-10-11-21-19(22-17)15-6-2-1-3-7-15/h1-3,5-7,9-11,13,16H,4,8,12,14H2.
What are the key properties of [3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone?
[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 349.46 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 53137583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).