(5-methylthiophen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C14H16N4OS — CID 1246450

IUPAC(5-methylthiophen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCN(c3ncccn3)CC2)cs1
InChIInChI=1S/C14H16N4OS/c1-11-9-12(10-20-11)13(19)17-5-7-18(8-6-17)14-15-3-2-4-16-14/h2-4,9-10H,5-8H2,1H3
InChIKeyXSSANPWZEPGSMX-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.81
Rot. Bonds2

About (5-methylthiophen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

(5-methylthiophen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 1246450) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is (5-methylthiophen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-methylthiophen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID1246450
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name(5-methylthiophen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCN(c3ncccn3)CC2)cs1
InChIInChI=1S/C14H16N4OS/c1-11-9-12(10-20-11)13(19)17-5-7-18(8-6-17)14-15-3-2-4-16-14/h2-4,9-10H,5-8H2,1H3
InChIKeyXSSANPWZEPGSMX-UHFFFAOYSA-N
XLogP1.81
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-methylthiophen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (5-methylthiophen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 1246450) is (5-methylthiophen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-methylthiophen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (5-methylthiophen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)cs1.
What is the InChIKey of (5-methylthiophen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is XSSANPWZEPGSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-11-9-12(10-20-11)13(19)17-5-7-18(8-6-17)14-15-3-2-4-16-14/h2-4,9-10H,5-8H2,1H3.
What are the key properties of (5-methylthiophen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
(5-methylthiophen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 288.38 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylthiophen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 1246450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).