(2S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-2-(4-methylphenyl)propanamide

C19H20N4OS — CID 51585052

IUPAC(2S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-2-(4-methylphenyl)propanamide
SMILESCc1ccc([C@H](C)C(=O)Nc2nc3c(s2)CCc2c-3cnn2C)cc1
InChIInChI=1S/C19H20N4OS/c1-11-4-6-13(7-5-11)12(2)18(24)22-19-21-17-14-10-20-23(3)15(14)8-9-16(17)25-19/h4-7,10,12H,8-9H2,1-3H3,(H,21,22,24)/t12-/m0/s1
InChIKeyXUJSHXNDGXVYQS-LBPRGKRZSA-N
MW352.46 g/mol
LogP3.69
Rot. Bonds3

About (2S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-2-(4-methylphenyl)propanamide

(2S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-2-(4-methylphenyl)propanamide (PubChem CID 51585052) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is (2S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-2-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-2-(4-methylphenyl)propanamide
PubChem CID51585052
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name(2S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-2-(4-methylphenyl)propanamide
SMILESCc1ccc([C@H](C)C(=O)Nc2nc3c(s2)CCc2c-3cnn2C)cc1
InChIInChI=1S/C19H20N4OS/c1-11-4-6-13(7-5-11)12(2)18(24)22-19-21-17-14-10-20-23(3)15(14)8-9-16(17)25-19/h4-7,10,12H,8-9H2,1-3H3,(H,21,22,24)/t12-/m0/s1
InChIKeyXUJSHXNDGXVYQS-LBPRGKRZSA-N
XLogP3.69
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-2-(4-methylphenyl)propanamide?
The IUPAC name of (2S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-2-(4-methylphenyl)propanamide (CID 51585052) is (2S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-2-(4-methylphenyl)propanamide.
What is the SMILES notation for (2S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-2-(4-methylphenyl)propanamide?
The canonical SMILES for (2S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-2-(4-methylphenyl)propanamide is Cc1ccc([C@H](C)C(=O)Nc2nc3c(s2)CCc2c-3cnn2C)cc1.
What is the InChIKey of (2S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-2-(4-methylphenyl)propanamide?
The InChIKey is XUJSHXNDGXVYQS-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-11-4-6-13(7-5-11)12(2)18(24)22-19-21-17-14-10-20-23(3)15(14)8-9-16(17)25-19/h4-7,10,12H,8-9H2,1-3H3,(H,21,22,24)/t12-/m0/s1.
What are the key properties of (2S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-2-(4-methylphenyl)propanamide?
(2S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-2-(4-methylphenyl)propanamide has a molecular weight of 352.46 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-2-(4-methylphenyl)propanamide is sourced from PubChem (CID 51585052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).