1-(6-cyclohexyl-4-thiomorpholin-4-ylquinazolin-2-yl)pyrazole-4-carboxylic acid

C22H25N5O2S — CID 56656162

IUPAC1-(6-cyclohexyl-4-thiomorpholin-4-ylquinazolin-2-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc(N3CCSCC3)c3cc(C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C22H25N5O2S/c28-21(29)17-13-23-27(14-17)22-24-19-7-6-16(15-4-2-1-3-5-15)12-18(19)20(25-22)26-8-10-30-11-9-26/h6-7,12-15H,1-5,8-11H2,(H,28,29)
InChIKeyJMRQYZHSINVGGJ-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.11
Rot. Bonds4

About 1-(6-cyclohexyl-4-thiomorpholin-4-ylquinazolin-2-yl)pyrazole-4-carboxylic acid

1-(6-cyclohexyl-4-thiomorpholin-4-ylquinazolin-2-yl)pyrazole-4-carboxylic acid (PubChem CID 56656162) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 1-(6-cyclohexyl-4-thiomorpholin-4-ylquinazolin-2-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(6-cyclohexyl-4-thiomorpholin-4-ylquinazolin-2-yl)pyrazole-4-carboxylic acid
PubChem CID56656162
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name1-(6-cyclohexyl-4-thiomorpholin-4-ylquinazolin-2-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc(N3CCSCC3)c3cc(C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C22H25N5O2S/c28-21(29)17-13-23-27(14-17)22-24-19-7-6-16(15-4-2-1-3-5-15)12-18(19)20(25-22)26-8-10-30-11-9-26/h6-7,12-15H,1-5,8-11H2,(H,28,29)
InChIKeyJMRQYZHSINVGGJ-UHFFFAOYSA-N
XLogP4.11
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(6-cyclohexyl-4-thiomorpholin-4-ylquinazolin-2-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(6-cyclohexyl-4-thiomorpholin-4-ylquinazolin-2-yl)pyrazole-4-carboxylic acid (CID 56656162) is 1-(6-cyclohexyl-4-thiomorpholin-4-ylquinazolin-2-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(6-cyclohexyl-4-thiomorpholin-4-ylquinazolin-2-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(6-cyclohexyl-4-thiomorpholin-4-ylquinazolin-2-yl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc(N3CCSCC3)c3cc(C4CCCCC4)ccc3n2)c1.
What is the InChIKey of 1-(6-cyclohexyl-4-thiomorpholin-4-ylquinazolin-2-yl)pyrazole-4-carboxylic acid?
The InChIKey is JMRQYZHSINVGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c28-21(29)17-13-23-27(14-17)22-24-19-7-6-16(15-4-2-1-3-5-15)12-18(19)20(25-22)26-8-10-30-11-9-26/h6-7,12-15H,1-5,8-11H2,(H,28,29).
What are the key properties of 1-(6-cyclohexyl-4-thiomorpholin-4-ylquinazolin-2-yl)pyrazole-4-carboxylic acid?
1-(6-cyclohexyl-4-thiomorpholin-4-ylquinazolin-2-yl)pyrazole-4-carboxylic acid has a molecular weight of 423.54 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-cyclohexyl-4-thiomorpholin-4-ylquinazolin-2-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 56656162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).