1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-2-carbonitrile

C13H15N5OS — CID 79086339

IUPAC1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-2-carbonitrile
SMILESCc1csc2nc(CN3CCNCC3C#N)cc(=O)n12
InChIInChI=1S/C13H15N5OS/c1-9-8-20-13-16-10(4-12(19)18(9)13)7-17-3-2-15-6-11(17)5-14/h4,8,11,15H,2-3,6-7H2,1H3
InChIKeyDJQHYUYRHRZPDG-UHFFFAOYSA-N
MW289.36 g/mol
LogP0.36
Rot. Bonds2

About 1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-2-carbonitrile

1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-2-carbonitrile (PubChem CID 79086339) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is 1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-2-carbonitrile
PubChem CID79086339
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC Name1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-2-carbonitrile
SMILESCc1csc2nc(CN3CCNCC3C#N)cc(=O)n12
InChIInChI=1S/C13H15N5OS/c1-9-8-20-13-16-10(4-12(19)18(9)13)7-17-3-2-15-6-11(17)5-14/h4,8,11,15H,2-3,6-7H2,1H3
InChIKeyDJQHYUYRHRZPDG-UHFFFAOYSA-N
XLogP0.36
TPSA73.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-2-carbonitrile?
The IUPAC name of 1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-2-carbonitrile (CID 79086339) is 1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-2-carbonitrile?
The canonical SMILES for 1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-2-carbonitrile is Cc1csc2nc(CN3CCNCC3C#N)cc(=O)n12.
What is the InChIKey of 1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-2-carbonitrile?
The InChIKey is DJQHYUYRHRZPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c1-9-8-20-13-16-10(4-12(19)18(9)13)7-17-3-2-15-6-11(17)5-14/h4,8,11,15H,2-3,6-7H2,1H3.
What are the key properties of 1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-2-carbonitrile?
1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-2-carbonitrile has a molecular weight of 289.36 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-2-carbonitrile is sourced from PubChem (CID 79086339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).