3-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one

C17H23N5OS — CID 56796745

IUPAC3-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCN(Cc2csc(-c3ncccn3)n2)CC1
InChIInChI=1S/C17H23N5OS/c1-13(2)10-15(23)22-8-6-21(7-9-22)11-14-12-24-17(20-14)16-18-4-3-5-19-16/h3-5,12-13H,6-11H2,1-2H3
InChIKeyGKUOCEQYMWUXDO-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.29
Rot. Bonds5

About 3-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one

3-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one (PubChem CID 56796745) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one
PubChem CID56796745
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name3-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCN(Cc2csc(-c3ncccn3)n2)CC1
InChIInChI=1S/C17H23N5OS/c1-13(2)10-15(23)22-8-6-21(7-9-22)11-14-12-24-17(20-14)16-18-4-3-5-19-16/h3-5,12-13H,6-11H2,1-2H3
InChIKeyGKUOCEQYMWUXDO-UHFFFAOYSA-N
XLogP2.29
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one (CID 56796745) is 3-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one is CC(C)CC(=O)N1CCN(Cc2csc(-c3ncccn3)n2)CC1.
What is the InChIKey of 3-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one?
The InChIKey is GKUOCEQYMWUXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-13(2)10-15(23)22-8-6-21(7-9-22)11-14-12-24-17(20-14)16-18-4-3-5-19-16/h3-5,12-13H,6-11H2,1-2H3.
What are the key properties of 3-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one?
3-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one has a molecular weight of 345.47 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 56796745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).