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

C21H21N3OS — CID 53137609

IUPAC[3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone
SMILESCc1cccc(-c2nccc(C3CCCN(C(=O)c4cccs4)C3)n2)c1
InChIInChI=1S/C21H21N3OS/c1-15-5-2-6-16(13-15)20-22-10-9-18(23-20)17-7-3-11-24(14-17)21(25)19-8-4-12-26-19/h2,4-6,8-10,12-13,17H,3,7,11,14H2,1H3
InChIKeyRYXYDERVKOIHGF-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.53
Rot. Bonds3

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

[3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 53137609) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is [3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone
PubChem CID53137609
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name[3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone
SMILESCc1cccc(-c2nccc(C3CCCN(C(=O)c4cccs4)C3)n2)c1
InChIInChI=1S/C21H21N3OS/c1-15-5-2-6-16(13-15)20-22-10-9-18(23-20)17-7-3-11-24(14-17)21(25)19-8-4-12-26-19/h2,4-6,8-10,12-13,17H,3,7,11,14H2,1H3
InChIKeyRYXYDERVKOIHGF-UHFFFAOYSA-N
XLogP4.53
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone (CID 53137609) is [3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone is Cc1cccc(-c2nccc(C3CCCN(C(=O)c4cccs4)C3)n2)c1.
What is the InChIKey of [3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is RYXYDERVKOIHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-15-5-2-6-16(13-15)20-22-10-9-18(23-20)17-7-3-11-24(14-17)21(25)19-8-4-12-26-19/h2,4-6,8-10,12-13,17H,3,7,11,14H2,1H3.
What are the key properties of [3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone?
[3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 363.49 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 53137609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).