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

C16H21N5OS — CID 56814818

IUPAC2-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(Cc2csc(-c3ncccn3)n2)CC1
InChIInChI=1S/C16H21N5OS/c1-12(2)16(22)21-8-6-20(7-9-21)10-13-11-23-15(19-13)14-17-4-3-5-18-14/h3-5,11-12H,6-10H2,1-2H3
InChIKeyNOLLFPBZUGUUSH-UHFFFAOYSA-N
MW331.44 g/mol
LogP1.90
Rot. Bonds4

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

2-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 56814818) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID56814818
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC Name2-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(Cc2csc(-c3ncccn3)n2)CC1
InChIInChI=1S/C16H21N5OS/c1-12(2)16(22)21-8-6-20(7-9-21)10-13-11-23-15(19-13)14-17-4-3-5-18-14/h3-5,11-12H,6-10H2,1-2H3
InChIKeyNOLLFPBZUGUUSH-UHFFFAOYSA-N
XLogP1.90
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-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 2-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one (CID 56814818) is 2-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one is CC(C)C(=O)N1CCN(Cc2csc(-c3ncccn3)n2)CC1.
What is the InChIKey of 2-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is NOLLFPBZUGUUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-12(2)16(22)21-8-6-20(7-9-21)10-13-11-23-15(19-13)14-17-4-3-5-18-14/h3-5,11-12H,6-10H2,1-2H3.
What are the key properties of 2-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
2-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 331.44 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 56814818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).