[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone

C22H24N4OS2 — CID 40986611

IUPAC[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone
SMILESCc1nn(CC(C)C)c2sc(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)cc12
InChIInChI=1S/C22H24N4OS2/c1-13(2)12-26-22-15(14(3)24-26)11-19(29-22)21(27)25-10-6-8-17(25)20-23-16-7-4-5-9-18(16)28-20/h4-5,7,9,11,13,17H,6,8,10,12H2,1-3H3/t17-/m1/s1
InChIKeyOFVJELILVMCORQ-QGZVFWFLSA-N
MW424.60 g/mol
LogP5.65
Rot. Bonds4

About [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone

[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone (PubChem CID 40986611) has the molecular formula C22H24N4OS2 and a molecular weight of 424.60 g/mol. Its IUPAC name is [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone
PubChem CID40986611
Molecular FormulaC22H24N4OS2
Molecular Weight424.60 g/mol
Exact Mass424.14
IUPAC Name[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone
SMILESCc1nn(CC(C)C)c2sc(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)cc12
InChIInChI=1S/C22H24N4OS2/c1-13(2)12-26-22-15(14(3)24-26)11-19(29-22)21(27)25-10-6-8-17(25)20-23-16-7-4-5-9-18(16)28-20/h4-5,7,9,11,13,17H,6,8,10,12H2,1-3H3/t17-/m1/s1
InChIKeyOFVJELILVMCORQ-QGZVFWFLSA-N
XLogP5.65
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.60
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 41080458
1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 55416025
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 97132942
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 31920191
4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one
CID 91838642
2-(1,3-benzothiazol-2-yl)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxopropanenitrile
CID 71896660
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502466
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone
CID 55583748
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The IUPAC name of [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone (CID 40986611) is [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone.
What is the SMILES notation for [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The canonical SMILES for [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone is Cc1nn(CC(C)C)c2sc(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)cc12.
What is the InChIKey of [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The InChIKey is OFVJELILVMCORQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24N4OS2/c1-13(2)12-26-22-15(14(3)24-26)11-19(29-22)21(27)25-10-6-8-17(25)20-23-16-7-4-5-9-18(16)28-20/h4-5,7,9,11,13,17H,6,8,10,12H2,1-3H3/t17-/m1/s1.
What are the key properties of [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone?
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone has a molecular weight of 424.60 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone is sourced from PubChem (CID 40986611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).