[4-(5-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C20H20N4OS — CID 118708990

IUPAC[4-(5-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(-c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)s1
InChIInChI=1S/C20H20N4OS/c1-15-3-8-18(26-15)16-4-6-17(7-5-16)19(25)23-11-13-24(14-12-23)20-21-9-2-10-22-20/h2-10H,11-14H2,1H3
InChIKeyBAHPMVAZGYQLKY-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.48
Rot. Bonds3

About [4-(5-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[4-(5-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 118708990) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is [4-(5-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(5-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID118708990
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name[4-(5-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(-c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)s1
InChIInChI=1S/C20H20N4OS/c1-15-3-8-18(26-15)16-4-6-17(7-5-16)19(25)23-11-13-24(14-12-23)20-21-9-2-10-22-20/h2-10H,11-14H2,1H3
InChIKeyBAHPMVAZGYQLKY-UHFFFAOYSA-N
XLogP3.48
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(5-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-(5-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 118708990) is [4-(5-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(5-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(5-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1ccc(-c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)s1.
What is the InChIKey of [4-(5-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is BAHPMVAZGYQLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-15-3-8-18(26-15)16-4-6-17(7-5-16)19(25)23-11-13-24(14-12-23)20-21-9-2-10-22-20/h2-10H,11-14H2,1H3.
What are the key properties of [4-(5-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[4-(5-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 364.47 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 118708990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).