[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone

C23H22N4OS — CID 55605606

IUPAC[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone
SMILESCc1ccccc1-n1ncc(C(=O)N2CCCC2c2nc3ccccc3s2)c1C
InChIInChI=1S/C23H22N4OS/c1-15-8-3-5-10-19(15)27-16(2)17(14-24-27)23(28)26-13-7-11-20(26)22-25-18-9-4-6-12-21(18)29-22/h3-6,8-10,12,14,20H,7,11,13H2,1-2H3
InChIKeyWRGRGDRLVXOLED-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.08
Rot. Bonds3

About [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone

[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone (PubChem CID 55605606) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone
PubChem CID55605606
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone
SMILESCc1ccccc1-n1ncc(C(=O)N2CCCC2c2nc3ccccc3s2)c1C
InChIInChI=1S/C23H22N4OS/c1-15-8-3-5-10-19(15)27-16(2)17(14-24-27)23(28)26-13-7-11-20(26)22-25-18-9-4-6-12-21(18)29-22/h3-6,8-10,12,14,20H,7,11,13H2,1-2H3
InChIKeyWRGRGDRLVXOLED-UHFFFAOYSA-N
XLogP5.08
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 26729542
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 31920191
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 125160143
1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 78798776
5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 124701827
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 51332361
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 97132942
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 42904629

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone (CID 55605606) is [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone is Cc1ccccc1-n1ncc(C(=O)N2CCCC2c2nc3ccccc3s2)c1C.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone?
The InChIKey is WRGRGDRLVXOLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-15-8-3-5-10-19(15)27-16(2)17(14-24-27)23(28)26-13-7-11-20(26)22-25-18-9-4-6-12-21(18)29-22/h3-6,8-10,12,14,20H,7,11,13H2,1-2H3.
What are the key properties of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone?
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone has a molecular weight of 402.52 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 55605606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).