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

C20H20N4OS — CID 118708989

IUPAC[4-(4-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1csc(-c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)c1
InChIInChI=1S/C20H20N4OS/c1-15-13-18(26-14-15)16-3-5-17(6-4-16)19(25)23-9-11-24(12-10-23)20-21-7-2-8-22-20/h2-8,13-14H,9-12H2,1H3
InChIKeyGOBXWJZMRDMTJF-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.48
Rot. Bonds3

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

[4-(4-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 118708989) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is [4-(4-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID118708989
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name[4-(4-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1csc(-c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)c1
InChIInChI=1S/C20H20N4OS/c1-15-13-18(26-14-15)16-3-5-17(6-4-16)19(25)23-9-11-24(12-10-23)20-21-7-2-8-22-20/h2-8,13-14H,9-12H2,1H3
InChIKeyGOBXWJZMRDMTJF-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-(4-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-(4-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 118708989) is [4-(4-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(4-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(4-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1csc(-c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)c1.
What is the InChIKey of [4-(4-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is GOBXWJZMRDMTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-15-13-18(26-14-15)16-3-5-17(6-4-16)19(25)23-9-11-24(12-10-23)20-21-7-2-8-22-20/h2-8,13-14H,9-12H2,1H3.
What are the key properties of [4-(4-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[4-(4-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-(4-methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 118708989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).