4-(3,4-dimethylphenyl)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-4-oxobutanamide

C21H22N4O2S — CID 46965445

IUPAC4-(3,4-dimethylphenyl)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2nc3c(s2)CCc2c-3cnn2C)cc1C
InChIInChI=1S/C21H22N4O2S/c1-12-4-5-14(10-13(12)2)17(26)7-9-19(27)23-21-24-20-15-11-22-25(3)16(15)6-8-18(20)28-21/h4-5,10-11H,6-9H2,1-3H3,(H,23,24,27)
InChIKeyWKTCBAXUHKIQAP-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.86
Rot. Bonds5

About 4-(3,4-dimethylphenyl)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-4-oxobutanamide

4-(3,4-dimethylphenyl)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-4-oxobutanamide (PubChem CID 46965445) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-4-oxobutanamide
PubChem CID46965445
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name4-(3,4-dimethylphenyl)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2nc3c(s2)CCc2c-3cnn2C)cc1C
InChIInChI=1S/C21H22N4O2S/c1-12-4-5-14(10-13(12)2)17(26)7-9-19(27)23-21-24-20-15-11-22-25(3)16(15)6-8-18(20)28-21/h4-5,10-11H,6-9H2,1-3H3,(H,23,24,27)
InChIKeyWKTCBAXUHKIQAP-UHFFFAOYSA-N
XLogP3.86
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-4-oxobutanamide?
The IUPAC name of 4-(3,4-dimethylphenyl)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-4-oxobutanamide (CID 46965445) is 4-(3,4-dimethylphenyl)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-4-oxobutanamide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-4-oxobutanamide?
The canonical SMILES for 4-(3,4-dimethylphenyl)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)Nc2nc3c(s2)CCc2c-3cnn2C)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-4-oxobutanamide?
The InChIKey is WKTCBAXUHKIQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-12-4-5-14(10-13(12)2)17(26)7-9-19(27)23-21-24-20-15-11-22-25(3)16(15)6-8-18(20)28-21/h4-5,10-11H,6-9H2,1-3H3,(H,23,24,27).
What are the key properties of 4-(3,4-dimethylphenyl)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-4-oxobutanamide?
4-(3,4-dimethylphenyl)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-4-oxobutanamide has a molecular weight of 394.50 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-4-oxobutanamide is sourced from PubChem (CID 46965445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).