N-[4-methyl-3-[6-(methylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C24H24N6OS — CID 87754746

IUPACN-[4-methyl-3-[6-(methylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCNc1ccc(-c2nn(-c3ccccc3C)c3c2C(C)Cc2nc(NC(C)=O)sc2-3)cn1
InChIInChI=1S/C24H24N6OS/c1-13-7-5-6-8-18(13)30-22-20(21(29-30)16-9-10-19(25-4)26-12-16)14(2)11-17-23(22)32-24(28-17)27-15(3)31/h5-10,12,14H,11H2,1-4H3,(H,25,26)(H,27,28,31)
InChIKeyOYGOYRGKAZEZRW-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.03
Rot. Bonds4

About N-[4-methyl-3-[6-(methylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[4-methyl-3-[6-(methylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 87754746) has the molecular formula C24H24N6OS and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[4-methyl-3-[6-(methylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[4-methyl-3-[6-(methylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID87754746
Molecular FormulaC24H24N6OS
Molecular Weight444.56 g/mol
Exact Mass444.17
IUPAC NameN-[4-methyl-3-[6-(methylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCNc1ccc(-c2nn(-c3ccccc3C)c3c2C(C)Cc2nc(NC(C)=O)sc2-3)cn1
InChIInChI=1S/C24H24N6OS/c1-13-7-5-6-8-18(13)30-22-20(21(29-30)16-9-10-19(25-4)26-12-16)14(2)11-17-23(22)32-24(28-17)27-15(3)31/h5-10,12,14H,11H2,1-4H3,(H,25,26)(H,27,28,31)
InChIKeyOYGOYRGKAZEZRW-UHFFFAOYSA-N
XLogP5.03
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[6-(methylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[4-methyl-3-[6-(methylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 87754746) is N-[4-methyl-3-[6-(methylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.
What is the SMILES notation for N-[4-methyl-3-[6-(methylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[4-methyl-3-[6-(methylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CNc1ccc(-c2nn(-c3ccccc3C)c3c2C(C)Cc2nc(NC(C)=O)sc2-3)cn1.
What is the InChIKey of N-[4-methyl-3-[6-(methylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is OYGOYRGKAZEZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6OS/c1-13-7-5-6-8-18(13)30-22-20(21(29-30)16-9-10-19(25-4)26-12-16)14(2)11-17-23(22)32-24(28-17)27-15(3)31/h5-10,12,14H,11H2,1-4H3,(H,25,26)(H,27,28,31).
What are the key properties of N-[4-methyl-3-[6-(methylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[4-methyl-3-[6-(methylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 444.56 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[6-(methylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 87754746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).