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

C20H22N4O2S — CID 51584978

IUPAC(2S)-2-(2,4-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide
SMILESCc1ccc(O[C@@H](C)C(=O)Nc2nc3c(s2)CCc2c-3cnn2C)c(C)c1
InChIInChI=1S/C20H22N4O2S/c1-11-5-7-16(12(2)9-11)26-13(3)19(25)23-20-22-18-14-10-21-24(4)15(14)6-8-17(18)27-20/h5,7,9-10,13H,6,8H2,1-4H3,(H,22,23,25)/t13-/m0/s1
InChIKeyTXEFJFLYKSZROJ-ZDUSSCGKSA-N
MW382.49 g/mol
LogP3.67
Rot. Bonds4

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

(2S)-2-(2,4-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide (PubChem CID 51584978) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is (2S)-2-(2,4-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(2,4-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide
PubChem CID51584978
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name(2S)-2-(2,4-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide
SMILESCc1ccc(O[C@@H](C)C(=O)Nc2nc3c(s2)CCc2c-3cnn2C)c(C)c1
InChIInChI=1S/C20H22N4O2S/c1-11-5-7-16(12(2)9-11)26-13(3)19(25)23-20-22-18-14-10-21-24(4)15(14)6-8-17(18)27-20/h5,7,9-10,13H,6,8H2,1-4H3,(H,22,23,25)/t13-/m0/s1
InChIKeyTXEFJFLYKSZROJ-ZDUSSCGKSA-N
XLogP3.67
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(3,5-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide
CID 51502980
(2R)-2-(3,5-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide
CID 51502979
(2S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-2-(4-methylphenyl)propanamide
CID 51585052
(3S)-1-[(2S)-1-methoxypropan-2-yl]-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 51499345
(2S)-2-(2,4-dimethylphenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 837680
(2R)-2-(2,4-dimethylphenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 837681
2-(2,4-dimethylphenoxy)-N-(3,5-dimethylphenyl)propanamide
CID 6916117
N-(7-methoxy-8-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide
CID 769130
(2S)-2-(2,4-dimethylphenoxy)-N-(3-methylphenyl)propanamide
CID 837580
(2R)-2-(2,4-dimethylphenoxy)-N-(3-methylphenyl)propanamide
CID 837579
(3S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
CID 51502969
(2R)-2-(2,4-dimethylphenoxy)-N-(4-iodophenyl)propanamide
CID 1019958

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-(2,4-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide (CID 51584978) is (2S)-2-(2,4-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-(2,4-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-(2,4-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide is Cc1ccc(O[C@@H](C)C(=O)Nc2nc3c(s2)CCc2c-3cnn2C)c(C)c1.
What is the InChIKey of (2S)-2-(2,4-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide?
The InChIKey is TXEFJFLYKSZROJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-11-5-7-16(12(2)9-11)26-13(3)19(25)23-20-22-18-14-10-21-24(4)15(14)6-8-17(18)27-20/h5,7,9-10,13H,6,8H2,1-4H3,(H,22,23,25)/t13-/m0/s1.
What are the key properties of (2S)-2-(2,4-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide?
(2S)-2-(2,4-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide has a molecular weight of 382.49 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide is sourced from PubChem (CID 51584978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).