1-cyclohexyl-3-methyl-4H-pyrazolo[5,4-b][1,4]thiazin-5-one

C12H17N3OS — CID 23732598

IUPAC1-cyclohexyl-3-methyl-4H-pyrazolo[5,4-b][1,4]thiazin-5-one
SMILESCc1nn(C2CCCCC2)c2c1NC(=O)CS2
InChIInChI=1S/C12H17N3OS/c1-8-11-12(17-7-10(16)13-11)15(14-8)9-5-3-2-4-6-9/h9H,2-7H2,1H3,(H,13,16)
InChIKeyPEHANGVNDLCAGR-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.74
Rot. Bonds1

About 1-cyclohexyl-3-methyl-4H-pyrazolo[5,4-b][1,4]thiazin-5-one

1-cyclohexyl-3-methyl-4H-pyrazolo[5,4-b][1,4]thiazin-5-one (PubChem CID 23732598) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-cyclohexyl-3-methyl-4H-pyrazolo[5,4-b][1,4]thiazin-5-one.

Molecular Properties

Compound Name1-cyclohexyl-3-methyl-4H-pyrazolo[5,4-b][1,4]thiazin-5-one
PubChem CID23732598
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name1-cyclohexyl-3-methyl-4H-pyrazolo[5,4-b][1,4]thiazin-5-one
SMILESCc1nn(C2CCCCC2)c2c1NC(=O)CS2
InChIInChI=1S/C12H17N3OS/c1-8-11-12(17-7-10(16)13-11)15(14-8)9-5-3-2-4-6-9/h9H,2-7H2,1H3,(H,13,16)
InChIKeyPEHANGVNDLCAGR-UHFFFAOYSA-N
XLogP2.74
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-methyl-4H-pyrazolo[5,4-b][1,4]thiazin-5-one?
The IUPAC name of 1-cyclohexyl-3-methyl-4H-pyrazolo[5,4-b][1,4]thiazin-5-one (CID 23732598) is 1-cyclohexyl-3-methyl-4H-pyrazolo[5,4-b][1,4]thiazin-5-one.
What is the SMILES notation for 1-cyclohexyl-3-methyl-4H-pyrazolo[5,4-b][1,4]thiazin-5-one?
The canonical SMILES for 1-cyclohexyl-3-methyl-4H-pyrazolo[5,4-b][1,4]thiazin-5-one is Cc1nn(C2CCCCC2)c2c1NC(=O)CS2.
What is the InChIKey of 1-cyclohexyl-3-methyl-4H-pyrazolo[5,4-b][1,4]thiazin-5-one?
The InChIKey is PEHANGVNDLCAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-8-11-12(17-7-10(16)13-11)15(14-8)9-5-3-2-4-6-9/h9H,2-7H2,1H3,(H,13,16).
What are the key properties of 1-cyclohexyl-3-methyl-4H-pyrazolo[5,4-b][1,4]thiazin-5-one?
1-cyclohexyl-3-methyl-4H-pyrazolo[5,4-b][1,4]thiazin-5-one has a molecular weight of 251.35 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-methyl-4H-pyrazolo[5,4-b][1,4]thiazin-5-one is sourced from PubChem (CID 23732598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).