1,3-benzothiazol-6-yl-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)piperazin-1-yl]methanone

C22H22N6OS — CID 90507729

IUPAC1,3-benzothiazol-6-yl-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)piperazin-1-yl]methanone
SMILESCc1nn(-c2ccccn2)c(C)c1N1CCN(C(=O)c2ccc3ncsc3c2)CC1
InChIInChI=1S/C22H22N6OS/c1-15-21(16(2)28(25-15)20-5-3-4-8-23-20)26-9-11-27(12-10-26)22(29)17-6-7-18-19(13-17)30-14-24-18/h3-8,13-14H,9-12H2,1-2H3
InChIKeyPJQJNLNGBWYRMD-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.46
Rot. Bonds3

About 1,3-benzothiazol-6-yl-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)piperazin-1-yl]methanone

1,3-benzothiazol-6-yl-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)piperazin-1-yl]methanone (PubChem CID 90507729) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)piperazin-1-yl]methanone
PubChem CID90507729
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name1,3-benzothiazol-6-yl-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)piperazin-1-yl]methanone
SMILESCc1nn(-c2ccccn2)c(C)c1N1CCN(C(=O)c2ccc3ncsc3c2)CC1
InChIInChI=1S/C22H22N6OS/c1-15-21(16(2)28(25-15)20-5-3-4-8-23-20)26-9-11-27(12-10-26)22(29)17-6-7-18-19(13-17)30-14-24-18/h3-8,13-14H,9-12H2,1-2H3
InChIKeyPJQJNLNGBWYRMD-UHFFFAOYSA-N
XLogP3.46
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 90507795
1,3-benzothiazol-6-yl-(4-phenylpiperazin-1-yl)methanone
CID 2496275
[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 90507778
1-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)piperazin-1-yl]-2-phenoxyethanone
CID 90507824
3-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 90507722
1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 2102399
N-tert-butyl-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)piperazine-1-carboxamide
CID 90508088
1,3-benzothiazol-6-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337698
1-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 90507835
N-benzyl-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)piperazine-1-carboxamide
CID 90508109
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-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337201

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)piperazin-1-yl]methanone (CID 90507729) is 1,3-benzothiazol-6-yl-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)piperazin-1-yl]methanone is Cc1nn(-c2ccccn2)c(C)c1N1CCN(C(=O)c2ccc3ncsc3c2)CC1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)piperazin-1-yl]methanone?
The InChIKey is PJQJNLNGBWYRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-15-21(16(2)28(25-15)20-5-3-4-8-23-20)26-9-11-27(12-10-26)22(29)17-6-7-18-19(13-17)30-14-24-18/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 1,3-benzothiazol-6-yl-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)piperazin-1-yl]methanone?
1,3-benzothiazol-6-yl-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)piperazin-1-yl]methanone has a molecular weight of 418.53 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 90507729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).