1,3-benzothiazol-6-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

C20H19N7OS — CID 122337698

IUPAC1,3-benzothiazol-6-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1nc(N2CCN(C(=O)c3ccc4ncsc4c3)CC2)cc(-n2cccn2)n1
InChIInChI=1S/C20H19N7OS/c1-14-23-18(12-19(24-14)27-6-2-5-22-27)25-7-9-26(10-8-25)20(28)15-3-4-16-17(11-15)29-13-21-16/h2-6,11-13H,7-10H2,1H3
InChIKeyXCKRYJUOUYCQEY-UHFFFAOYSA-N
MW405.49 g/mol
LogP2.54
Rot. Bonds3

About 1,3-benzothiazol-6-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

1,3-benzothiazol-6-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 122337698) has the molecular formula C20H19N7OS and a molecular weight of 405.49 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID122337698
Molecular FormulaC20H19N7OS
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Name1,3-benzothiazol-6-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1nc(N2CCN(C(=O)c3ccc4ncsc4c3)CC2)cc(-n2cccn2)n1
InChIInChI=1S/C20H19N7OS/c1-14-23-18(12-19(24-14)27-6-2-5-22-27)25-7-9-26(10-8-25)20(28)15-3-4-16-17(11-15)29-13-21-16/h2-6,11-13H,7-10H2,1H3
InChIKeyXCKRYJUOUYCQEY-UHFFFAOYSA-N
XLogP2.54
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-benzothiazol-6-yl-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337201
(6-methoxy-3-pyridinyl)-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337826
1,3-benzothiazol-6-yl-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122338709
1,3-benzothiazol-6-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333254
1,3-benzothiazol-6-yl-(4-phenylpiperazin-1-yl)methanone
CID 2496275
1,3-benzothiazol-6-yl-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333497
1,3-benzothiazol-6-yl-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538890
1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 2102399
(3,4-dimethylphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700193
[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 122338581
1,3-benzothiazol-6-yl-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)piperazin-1-yl]methanone
CID 90507729
1,3-benzothiazol-6-yl-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122332753

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 122337698) is 1,3-benzothiazol-6-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is Cc1nc(N2CCN(C(=O)c3ccc4ncsc4c3)CC2)cc(-n2cccn2)n1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is XCKRYJUOUYCQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7OS/c1-14-23-18(12-19(24-14)27-6-2-5-22-27)25-7-9-26(10-8-25)20(28)15-3-4-16-17(11-15)29-13-21-16/h2-6,11-13H,7-10H2,1H3.
What are the key properties of 1,3-benzothiazol-6-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
1,3-benzothiazol-6-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 405.49 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 122337698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).