4-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole

C13H17N5O2S2 — CID 51086121

IUPAC4-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole
SMILESCS(=O)(=O)N1CCN(Cc2csc(-c3ncccn3)n2)CC1
InChIInChI=1S/C13H17N5O2S2/c1-22(19,20)18-7-5-17(6-8-18)9-11-10-21-13(16-11)12-14-3-2-4-15-12/h2-4,10H,5-9H2,1H3
InChIKeySQBFZYPMEKOMNC-UHFFFAOYSA-N
MW339.45 g/mol
LogP0.68
Rot. Bonds4

About 4-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole

4-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole (PubChem CID 51086121) has the molecular formula C13H17N5O2S2 and a molecular weight of 339.45 g/mol. Its IUPAC name is 4-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole
PubChem CID51086121
Molecular FormulaC13H17N5O2S2
Molecular Weight339.45 g/mol
Exact Mass339.08
IUPAC Name4-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole
SMILESCS(=O)(=O)N1CCN(Cc2csc(-c3ncccn3)n2)CC1
InChIInChI=1S/C13H17N5O2S2/c1-22(19,20)18-7-5-17(6-8-18)9-11-10-21-13(16-11)12-14-3-2-4-15-12/h2-4,10H,5-9H2,1H3
InChIKeySQBFZYPMEKOMNC-UHFFFAOYSA-N
XLogP0.68
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole?
The IUPAC name of 4-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole (CID 51086121) is 4-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole.
What is the SMILES notation for 4-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole?
The canonical SMILES for 4-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole is CS(=O)(=O)N1CCN(Cc2csc(-c3ncccn3)n2)CC1.
What is the InChIKey of 4-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole?
The InChIKey is SQBFZYPMEKOMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S2/c1-22(19,20)18-7-5-17(6-8-18)9-11-10-21-13(16-11)12-14-3-2-4-15-12/h2-4,10H,5-9H2,1H3.
What are the key properties of 4-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole?
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole has a molecular weight of 339.45 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole is sourced from PubChem (CID 51086121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).